Crystallography Open Database

Information card for entry 7009590

Preview

Coordinates	7009590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 Cr O5
Calculated formula	C15 H18 Cr O5
SMILES	[Cr]12345([c]6([c]1([c]2(C)[c]4(CO)[c]5([c]36C)C)C)CO)(C#[O])(C#[O])C#[O]
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	8.727 ± 0.0007 Å
b	11.9245 ± 0.0011 Å
c	14.714 ± 0.001 Å
α	69.767 ± 0.005°
β	82.21 ± 0.006°
γ	84.463 ± 0.005°
Cell volume	1421.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0571
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
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.	7009590.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009590.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009590.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009590.cif