Crystallography Open Database

Information card for entry 4121708

Preview

Coordinates	4121708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H60 N2 Ni P2
Calculated formula	C47 H60 N2 Ni P2
SMILES	[Ni]12([N](=Cc3c(cccc3c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)#[N]2)[P](C(C)C)(C(C)C)c2c3c([P]1(C(C)C)C(C)C)cccc3ccc2
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	24.967 ± 0.004 Å
b	20.773 ± 0.003 Å
c	8.083 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4192.2 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1048
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	0.863
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.	4121708.cif
112742	2014-05-04	cif/ Updating files of 4121705, 4121706, 4121707, 4121708, 4121709 Original log message: Adding full bibliography for 4121705--4121709.cif.	4121708.cif
110795	2014-04-20	cif/ Adding structures of 4121705, 4121706, 4121707, 4121708, 4121709 via cif-deposit CGI script.	4121708.cif