Crystallography Open Database

Information card for entry 4337172

Preview

Coordinates	4337172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H54 Cl2 Cu2 N2 P4
Calculated formula	C60 H54 Cl2 Cu2 N2 P4
SMILES	c1(ccccc1)[P]1(c2ccccc2)Cc2ccc(C[P](c3ccccc3)(c3ccccc3)[Cu]34[P](c5ccccc5)(c5ccccc5)Cc5ccc(C[P](c6ccccc6)(c6ccccc6)[Cu]1([Cl]3)[Cl]4)[nH]5)[nH]2
Title of publication	Structural Diversity of Copper(I) Complexes Formed by Pyrrole- and Dipyrrolylmethane-Based Diphosphine Ligands with Cu-X···HN Hydrogen Bonds.
Authors of publication	Kumar, Shanish; Mani, Ganesan; Dutta, Debodyuti; Mishra, Sabyashachi
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	2
Pages of publication	700 - 709
a	9.988 ± 0.003 Å
b	18.83 ± 0.005 Å
c	29.206 ± 0.008 Å
α	90°
β	95.846 ± 0.008°
γ	90°
Cell volume	5464 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1491
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.1767
Weighted residual factors for all reflections included in the refinement	0.2184
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
179474 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/71.	4337172.cif
106195	2014-03-15	cif/ Adding structures of 4337172, 4337173, 4337174, 4337175, 4337176, 4337177, 4337178 via cif-deposit CGI script.	4337172.cif