Crystallography Open Database

Information card for entry 4328422

Preview

Coordinates	4328422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H82 Co N4 O6
Calculated formula	C62 H82 Co N4 O6
SMILES	O1c2c(C(C)(C)C)cc(C(C)(C)C)cc2[N]2=CC(=O)c3oc4c(C(C)(C)C)cc(C(C)(C)C)cc4[n]3[Co]3412Oc1c([N]4=CC(=O)c2oc4c(C(C)(C)C)cc(C(C)(C)C)cc4[n]32)cc(C(C)(C)C)cc1C(C)(C)C
Title of publication	Versatile Chemical Transformations of Benzoxazole Based Ligands on Complexation with 3d-Metal Ions
Authors of publication	Olga Iasco; Ghenadie Novitchi; Erwann Jeanneau; Jean Bernard Tommasino; Nans Roques; Dominique Luneau
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2588 - 2596
a	10.4757 ± 0.0009 Å
b	10.87 ± 0.001 Å
c	27.854 ± 0.002 Å
α	83.04 ± 0.006°
β	80.938 ± 0.006°
γ	67.407 ± 0.008°
Cell volume	2885.4 ± 0.5 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1081
Residual factor for significantly intense reflections	0.0913
Weighted residual factors for all reflections	0.2336
Weighted residual factors for significantly intense reflections	0.2189
Weighted residual factors for all reflections included in the refinement	0.2336
Goodness-of-fit parameter for all reflections included in the refinement	0.9928
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4328422.cif
77388	2013-03-26	cif/ Adding structures of 4328422 via cif-deposit CGI script.	4328422.cif