Crystallography Open Database

Information card for entry 4118387

Preview

Coordinates	4118387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H64 N4 Ni
Calculated formula	C45 H64 N4 Ni
SMILES	[Ni]1(N2C(=C[C@]34N=C([C@H]1[C@]23CCCC4)C(C)(C)C)C(C)(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[Ni]1(N2C(=C[C@@]34N=C([C@@H]1[C@@]23CCCC4)C(C)(C)C)C(C)(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	2,6-Diazasemibullvalenes: Synthesis, Structural Characterization, Reaction Chemistry, and Theoretical Analysis
Authors of publication	Shaoguang Zhang; Junnian Wei; Ming Zhan; Qian Luo; Chao Wang; Wen-Xiong Zhang; Zhenfeng Xi
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11964 - 11967
a	13.582 ± 0.003 Å
b	18.279 ± 0.004 Å
c	17.283 ± 0.004 Å
α	90°
β	96.6 ± 0.03°
γ	90°
Cell volume	4262.3 ± 1.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.2793
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	0.718
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
178954 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83.	4118387.cif
75912	2013-03-13	cif/ Adding structures of 4118387 via cif-deposit CGI script.	4118387.cif