Crystallography Open Database

Information card for entry 4302243

Preview

Coordinates	4302243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H17 Br Cr F5 N4 O S
Calculated formula	C39 H17 Br Cr F5 N4 O S
SMILES	c12ccc3C(=c4ccc5C(=c6ccc7=C(c8ccc1n8[Cr](n23)([n]45)(n67)=O)c1ccc(cc1)Br)c1c(c(c(c(c1F)F)F)F)F)c1cc2c(cccc2)s1
Title of publication	A Chiralmeso-ABC-Corrolatochromium(V) Complex
Authors of publication	Olga A. Egorova; Olga G. Tsay; Snehadrinarayan Khatua; Jung Oh Huh; David G. Churchill
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	4634 - 4636
a	30.3205 ± 0.0016 Å
b	12.0969 ± 0.0006 Å
c	19.775 ± 0.001 Å
α	90°
β	91.839 ± 0.003°
γ	90°
Cell volume	7249.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0898
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.191
Weighted residual factors for all reflections included in the refinement	0.206
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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