Crystallography Open Database

Information card for entry 4022375

Preview

Coordinates	4022375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 Co2 O7
Calculated formula	C23 H20 Co2 O7
SMILES	[Co]12([Co]3(C#[O])(C#[O])(C#[O])[C]1(=[C]23c1ccccc1)[C@@H]1CCCC(=O)[C@H]1C(C)C)(C#[O])(C#[O])C#[O].[Co]12([Co]3(C#[O])(C#[O])(C#[O])[C]1(=[C]23c1ccccc1)[C@H]1CCCC(=O)[C@@H]1C(C)C)(C#[O])(C#[O])C#[O]
Title of publication	Investigation of a Stereoselective Co-Mediated Rearrangement Reaction
Authors of publication	David R. Carbery; Serge Reignier; Neil D. Miller; Harry Adams; Joseph P. A. Harrity
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	4392 - 4399
a	8.6166 ± 0.0016 Å
b	11.364 ± 0.002 Å
c	11.585 ± 0.002 Å
α	94.123 ± 0.003°
β	96.558 ± 0.004°
γ	92.581 ± 0.004°
Cell volume	1122.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0711
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1949
Weighted residual factors for all reflections included in the refinement	0.1987
Goodness-of-fit parameter for all reflections included in the refinement	1.211
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
178401 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/23.	4022375.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4022375.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4022375.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4022375.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4022375.cif
430	2008-07-18	Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition.	4022375.cif