Crystallography Open Database

Information card for entry 7009589

Preview

Coordinates	7009589.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 Br2 Cr O3
Calculated formula	C11 H8 Br2 Cr O3
SMILES	BrC[c]12[cH]3[Cr]4561(C#[O])(C#[O])(C#[O])[cH]2[cH]4[c]5([cH]36)CBr
Title of publication	Synthesis and structures of chromium tricarbonyl complexes of benzylic halides and benzylic alcohols †
Authors of publication	Christofi, A. Maria; Garratt, Peter J.; Hogarth, Graeme; Steed, Jonathan W.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	13
Pages of publication	2137
a	10.0413 ± 0.0003 Å
b	12.5369 ± 0.0006 Å
c	10.7044 ± 0.0005 Å
α	90°
β	105.026 ± 0.002°
γ	90°
Cell volume	1301.47 ± 0.1 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179799 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/95.	7009589.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009589.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009589.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009589.cif