Crystallography Open Database

Information card for entry 4083822

Preview

Coordinates	4083822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Br2 N5 Ni
Calculated formula	C13 H13 Br2 N5 Ni
SMILES	[Br-].Br[Ni]12=C3N(C=CN3c3[n]1c(N1C=2N(C=C1)C)ccc3)C
Title of publication	Synthesis and Catalytic Activity of a Pincer-Type Bis(imidazolin-2-ylidene) Nickel(II) Complex
Authors of publication	Inamoto, Kiyofumi; Kuroda, Jun-ichi; Hiroya, Kou; Noda, Yukio; Watanabe, Masashi; Sakamoto, Takao
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	12
Pages of publication	3095
a	7.7014 ± 0.0008 Å
b	12.2733 ± 0.0006 Å
c	16.2955 ± 0.0008 Å
α	90°
β	97.224 ± 0.006°
γ	90°
Cell volume	1528.05 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178727 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/38.	4083822.cif
118758	2014-06-30	cif/ Adding structures of 4083822 via cif-deposit CGI script.	4083822.cif