Crystallography Open Database

Information card for entry 4111182

Preview

Coordinates	4111182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H43 N Ni P2
Calculated formula	C31 H43 N Ni P2
SMILES	[Ni]12([P](C(C)C)(C(C)C)c3ccccc3N2c2ccccc2[P]1(C(C)C)C(C)C)c1ccc(C)cc1
Title of publication	Intermolecular Arene C-H Activation by Nickel(II)
Authors of publication	Lan-Chang Liang; Pin-Shu Chien; Yu-Lun Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	15562 - 15563
a	9.1208 ± 0.0004 Å
b	16.66 ± 0.0007 Å
c	19.7408 ± 0.0009 Å
α	90°
β	93.678 ± 0.002°
γ	90°
Cell volume	2993.5 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1855
Residual factor for significantly intense reflections	0.0926
Weighted residual factors for significantly intense reflections	0.201
Weighted residual factors for all reflections included in the refinement	0.2719
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
178882 (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 4/11/11.	4111182.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111182.cif
60707	2012-06-18	cif/ Adding structures of 4111182 via cif-deposit CGI script.	4111182.cif