Crystallography Open Database

Information card for entry 1544055

Preview

Coordinates	1544055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H50 Cu3 N4 O10
Calculated formula	C50 H50 Cu3 N4 O10
SMILES	[Cu]12(n3c(C(c4ccc(O)cc4)=c4[n]1ccc4)ccc3)OC(=CC(=[O]2)C)C.[Cu]12([n]3c(=C(c4n1ccc4)c1ccc(cc1)O)ccc3)OC(=CC(=[O]2)C)C.[Cu]12(OC(=CC(=[O]1)C)C)OC(=CC(=[O]2)C)C
Title of publication	Structural diversity in heteroleptic dipyrrinato copper(II) complexes
Authors of publication	Rakesh Kumar Gupta; Rampal Pandey; Amit Kumar; K.V. Ramanujachary; Samuel E. Lofland; Daya Shankar Pandey
Journal of publication	Inorganica Chimica Acta
Year of publication	2014
Pages of publication	518 - 527
a	8.8013 ± 0.0018 Å
b	24.965 ± 0.005 Å
c	22.396 ± 0.005 Å
α	90°
β	91.65 ± 0.03°
γ	90°
Cell volume	4918.9 ± 1.8 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1298
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.2375
Weighted residual factors for all reflections included in the refinement	0.231
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
211137 (current)	2018-09-24	cif/ Removing DOI prefixes from 127 CIF files using cif_fix_values r6433.	1544055.cif
186294	2016-09-08	cif/ Adding structures of 1544055 via cif-deposit CGI script.	1544055.cif