By G. Graner, E. Hirota, T. Iijima, K. Kuchitsu, D.A. Ramsay, J. Vogt, N. Vogt
In this fourth subvolume, facts at the geometric parameters (internuclear distances, bond angles, dihedral angles of inner rotation etc.) of unfastened polyatomic molecules together with loose radicals and molecular ions. This survey on constitution information is made from 4 subvolumes, each one containing the geometric parameters made up our minds within the gasoline section both by way of an research of the rotational constants (and occasionally the vibrational constants) received from microwave, infrared, Raman, digital and photoelectron spectroscopy or via an research of electron diffraction intensities. many of the buildings indexed within the tables are for molecules within the digital floor kingdom, yet constructions for electronically excited states have additionally been integrated so far as they're to be had. during this fourth subvolume, the constitution of molecules containing 5 to sixty carbon atoms are listed.
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Example text
Mol. Struct. 4 (1969) 221. 3(15) Mn−C(eq)≡O ) Assumed. ) The C≡O bond is bent towards the H atom. : Inorg. Chem. 33 (1994) 1217. 1606(10) ) Uncertainties are slightly larger than those of the original data. : J. Mol. Spectrosc. 62 (1976) 175. 132 a) θ0 C(ax)−Re−C(eq) deg 96(1) ) Assumed. : J. Chem. Phys. 99 (1993) 6465. 340(1) 3,5-Bis(trifluoromethyl)pyrazole θ a) C=C–CF3 N=C–CF3 C–C–F C1 deg b) 129(2) 119(1) 111(1) The nozzle temperature was 77 °C. a ) Unidentified, possibly ra and θa. ) Estimated standard errors.
Mol. Struct. 130 (1985) 255. : Z. Naturforsch. 30a (1975) 1765. 535 b) Pentacarbonylgermylmanganese(I) deg a) θa 110 b) H−Ge−H 97(2) C(ax)−Mn−C(eq) 180 b) Mn−C(eq)≡O Free rotation and C3v symmetry of the GeH3 group was assumed. The nozzle temperature was 60 °C. a ) Estimated standard errors including a systematic error. ) Assumed. : J. Organomet. Chem. 85 (1975) 225. 521 b) Pentacarbonylgermylrhenium(I) θa Re−Ge−H C(ax)−Re−C(eq) Re−C(eq)≡O deg a) 111 b) 97(2) 178(2) c) Free rotation and C3v symmetry of the GeH3 group was assumed.
Fitted parameter. : J. Mol. Spectrosc. 141 (1990) 325. 5 c) The orientation of the ONO plane with respect to the ring plane was not stated in the original paper. The nozzle temperature was 150 °C. ) Unidentified, possibly ra and θa. ) Three times the estimated standard errors. c ) Derived from the final radial distribution refinement. Uncertainties are rather large. : J. Mol. Struct. 96 (1982) 151. 036 N N N NH The observed spectrum was assigned to the N(9)H tautomer (see figure). : Chem. Phys.