Crystallography Open Database

Information card for entry 1544053

Preview

Coordinates	1544053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H46 Cu2 N6 O6
Calculated formula	C52 H46 Cu2 N6 O6
SMILES	c1ccc2C(=c3[n]([Cu]45(OC(=CC(=[O]4)C)C)n12)ccc3)c1ccc(cc1)OCc1[n](cccc1)[Cu]12(OC(=CC(=[O]1)C)C)n1cccc1C(=c1[n]2ccc1)c1ccc(cc1)OCc1[n]5cccc1
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	9.17 ± 0.005 Å
b	9.537 ± 0.005 Å
c	13.656 ± 0.005 Å
α	79.761 ± 0.005°
β	88.39 ± 0.005°
γ	80.5 ± 0.005°
Cell volume	1159.1 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.157
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.	1544053.cif
186292	2016-09-08	cif/ Adding structures of 1544053 via cif-deposit CGI script.	1544053.cif