Crystallography Open Database

Information card for entry 4067305

Preview

Coordinates	4067305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Cr N2 O5
Calculated formula	C18 H18 Cr N2 O5
SMILES	[Cr]12345(C#[O])(C#[O])(C#[O])[cH]6[c]5(NC(=O)Nc5ccccc5)[cH]4[cH]3[cH]2[cH]16.OCC
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	19.4093 ± 0.0018 Å
b	6.9993 ± 0.0006 Å
c	13.6169 ± 0.0012 Å
α	90°
β	94.866 ± 0.002°
γ	90°
Cell volume	1843.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0556
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	4067305.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067305.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067305.cif
34153	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067305, 4067306 via cif-deposit CGI script.	4067305.cif