Crystallography Open Database

Information card for entry 4107346

Preview

Coordinates	4107346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H54 B Cl2 Cu N7 O
Calculated formula	C31 H54 B Cl2 Cu N7 O
SMILES	[Cu]12([n]3n(c(cc3C(C)(C)C)C(C)C)[BH](n3[n]1c(C(C)(C)C)cc3C(C)C)n1[n]2c(C(C)(C)C)cc1C(C)C)N=O.ClCCl
Title of publication	Structural and Spectroscopic Characterization of Mononuclear Copper(I) Nitrosyl Complexes: End-on versus Side-on Coordination of NO to Copper(I)
Authors of publication	Kiyoshi Fujisawa; Akira Tateda; Yoshitaro Miyashita; Ken-ichi Okamoto; Florian Paulat; V. K. K. Praneeth; Anna Merkle; Nicolai Lehnert
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	1205 - 1213
a	9.6066 ± 0.0002 Å
b	10.5689 ± 0.0002 Å
c	19.4575 ± 0.0002 Å
α	77.684 ± 0.0004°
β	87.776 ± 0.0004°
γ	72.669 ± 0.0004°
Cell volume	1841.8 ± 0.06 Å³
Cell temperature	193.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.829
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4107346.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107346.cif
55011	2012-05-02	cif/ Adding structures of 4107346 via cif-deposit CGI script.	4107346.cif