Crystallography Open Database

Information card for entry 7110482

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Structure parameters

Formula	C18 H12 Cr F6
Calculated formula	C18 H12 Cr F6
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]6[cH]1[Cr]1789%1023456[cH]2[cH]1[cH]7[cH]8[cH]9[cH]%102.c1(c(c(F)c(c(c1F)F)F)F)F
Title of publication	A new combination of donor and acceptor: bis(η6-benzene)chromium and hexafluorobenzene form a charge-transfer stacked crystal
Authors of publication	Aspley, Catherine J.; Boxwell, Clive; Buil, Maria L.; Higgitt, Catherine L.; Perutz, Robin N.; Long, Conor
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	11
Pages of publication	1027
a	7.3254 ± 0.0008 Å
b	9.2627 ± 0.0009 Å
c	6.6102 ± 0.0008 Å
α	100.026 ± 0.009°
β	112.327 ± 0.008°
γ	97.532 ± 0.009°
Cell volume	398.87 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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