Crystallography Open Database

Information card for entry 4121705

Preview

Coordinates	4121705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H66 N2 Ni P2
Calculated formula	C43 H66 N2 Ni P2
SMILES	[Ni]12([N](#[N]1)=Cc1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[P](CC[P]2(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Three-coordinate nickel carbene complexes and their one-electron oxidation products.
Authors of publication	Iluc, Vlad M.; Hillhouse, Gregory L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	17
Pages of publication	6479 - 6488
a	8.8867 ± 0.0018 Å
b	22.452 ± 0.005 Å
c	20.673 ± 0.004 Å
α	90°
β	93.025 ± 0.004°
γ	90°
Cell volume	4119 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0607
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
179019 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/17.	4121705.cif
112742	2014-05-04	cif/ Updating files of 4121705, 4121706, 4121707, 4121708, 4121709 Original log message: Adding full bibliography for 4121705--4121709.cif.	4121705.cif
110795	2014-04-20	cif/ Adding structures of 4121705, 4121706, 4121707, 4121708, 4121709 via cif-deposit CGI script.	4121705.cif