Crystallography Open Database

Information card for entry 4067306

Preview

Coordinates	4067306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 Cr N2 O4
Calculated formula	C11 H10 Cr N2 O4
SMILES	[Cr]12345(C#[O])(C#[O])(C#[O])[cH]6[c]5(NC(=O)NC)[cH]4[cH]3[cH]2[cH]16
Title of publication	Two New Receptors for Carboxylate Anions with an IR-Active Reporting Group
Authors of publication	Tian, Xiaohui; Song, Li; Yuan, Yizhong; Lin, Jiaping
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	3
Pages of publication	509
a	9.2068 ± 0.0009 Å
b	11.1401 ± 0.0011 Å
c	11.8643 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1216.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
178564 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/73.	4067306.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067306.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067306.cif
34153	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067305, 4067306 via cif-deposit CGI script.	4067306.cif