Crystallography Open Database

Information card for entry 7213459

Preview

Coordinates	7213459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H39 Cr O4 P3
Calculated formula	C48 H39 Cr O4 P3
SMILES	[Cr]12345(C#[O])(C#[O])(C#[O])[c]6(P(c7ccccc7)c7ccccc7)[cH]1[c]2(P(c1ccccc1)c1ccccc1)[cH]3[c]4(P(c1ccccc1)c1ccccc1)[cH]56.O=C(C)C
Title of publication	Multiple substitutions on (η6-arene)tricarbonylchromium(0) complexes
Authors of publication	Gibson (née Thomas), Susan E.; Steed, Jonathan W.; Sur, Surojit
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2001
Journal issue	7
Pages of publication	636
a	20.7994 ± 0.0004 Å
b	10.52 ± 0.0003 Å
c	19.6241 ± 0.0005 Å
α	90°
β	103.703 ± 0.001°
γ	90°
Cell volume	4171.72 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180465 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/34.	7213459.cif
96299	2014-01-29	cif/ Adding structures of 7213459 via cif-deposit CGI script.	7213459.cif