Crystallography Open Database

Information card for entry 1507781

Preview

Coordinates	1507781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H42 Cu2 N4 O5
Calculated formula	C46 H42 Cu2 N4 O5
SMILES	OCC.[Cu]123Oc4c(C=[N]2Cc2cccc(C[N]5[Cu]6(Oc7ccccc7C=5)Oc5ccccc5C=[N]6Cc5cccc(c5)C[N]3=Cc3ccccc3O1)c2)cccc4
Title of publication	Synthesis, Crystal Structure and Catalytic studies on Dinuclear Cu(II)-Mesocates
Authors of publication	Selvakumar, P M; Nadella, N; Prathap, K J; Kureshy, R I; Suresh, E; Subramanian, P S
Journal of publication	Inorganica Chimica Acta
Year of publication	2011
Journal volume	375
Journal issue	1
Pages of publication	106 - 113
a	16.4414 ± 0.0012 Å
b	9.8667 ± 0.0007 Å
c	24.3148 ± 0.0018 Å
α	90°
β	90.674 ± 0.001°
γ	90°
Cell volume	3944.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0735
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507781.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507781.cif
62060	2012-07-06	cif/ Adding structures of 1507781 via cif-deposit CGI script.	1507781.cif