Crystallography Open Database

Information card for entry 4507173

Preview

Coordinates	4507173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H46 Co N7 O12
Calculated formula	C50 H46 Co N7 O12
SMILES	C(=O)(c1cccc(c1)N1C(=O)c2cccc3C(=O)N(c4cccc(c4)C(=O)O)[Co]451([n]23)N(c1cccc(C(=O)O)c1)C(=O)c1cccc(C(=O)N5c2cccc(c2)C(=O)O)[n]41)O.C(C)[N+](CC)(CC)CC
Title of publication	Cobalt Complexes Appended withpara- andmeta-Arylcarboxylic Acids: Influence of Cation, Solvent, and Symmetry on Hydrogen-Bonded Assemblies
Authors of publication	Kumar, Girijesh; Aggarwal, Himanshu; Gupta, Rajeev
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	1
Pages of publication	74
a	15.4107 ± 0.0008 Å
b	19.9408 ± 0.0009 Å
c	16.008 ± 0.0007 Å
α	90°
β	93.073 ± 0.005°
γ	90°
Cell volume	4912.2 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0717
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179607 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71.	4507173.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507173.cif
73840	2013-02-21	cif/ Adding structures of 4507170, 4507171, 4507172, 4507173, 4507174, 4507175, 4507176, 4507177 via cif-deposit CGI script.	4507173.cif