Crystallography Open Database

Information card for entry 7111787

Preview

Coordinates	7111787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 N2 Ni
Calculated formula	C30 H40 N2 Ni
SMILES	[Ni]123(=C4N(CCCN4c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C1)[CH]1=[CH]2C3CCCCC1
Title of publication	Ni(i) and Ni(ii) ring-expanded N-heterocyclic carbene complexes: C‒H activation, indole elimination and catalytic hydrodehalogenation
Authors of publication	Davies, Caroline J. E.; Page, Michael J.; Ellul, Charles E.; Mahon, Mary F.; Whittlesey, Michael K.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	28
Pages of publication	5151 - 5153
a	9.189 ± 0.0001 Å
b	11.175 ± 0.0002 Å
c	13.582 ± 0.0002 Å
α	94.032 ± 0.001°
β	108.115 ± 0.001°
γ	99.09 ± 0.001°
Cell volume	1298.28 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
180231 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/17.	7111787.cif
96775	2014-01-29	cif/ Adding structures of 7111787, 7111788, 7111789 via cif-deposit CGI script.	7111787.cif