Crystallography Open Database

Information card for entry 7111789

Preview

Coordinates	7111789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H43 Br N2 Ni P
Calculated formula	C40 H43 Br N2 Ni P
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	10.854 ± 0.0001 Å
b	17.172 ± 0.0002 Å
c	18.961 ± 0.0002 Å
α	90°
β	102.454 ± 0.001°
γ	90°
Cell volume	3450.89 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0833
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7111789.cif
96775	2014-01-29	cif/ Adding structures of 7111787, 7111788, 7111789 via cif-deposit CGI script.	7111789.cif