Crystallography Open Database

Information card for entry 4342645

Preview

Coordinates	4342645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H72 N4 Ni2 S2
Calculated formula	C54 H72 N4 Ni2 S2
SMILES	[Ni]12([Ni](S1)(S2)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C
Title of publication	Synthesis and Reactivity of NHC-Supported Ni2(μ(2)-η(2),η(2)-S2)-Bridging Disulfide and Ni2(μ-S)2-Bridging Sulfide Complexes.
Authors of publication	Olechnowicz, Frank; Hillhouse, Gregory L.; Jordan, Richard F.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	6
Pages of publication	2705 - 2712
a	18.0741 ± 0.001 Å
b	15.2541 ± 0.0009 Å
c	18.7632 ± 0.0012 Å
α	90°
β	94.017 ± 0.002°
γ	90°
Cell volume	5160.4 ± 0.5 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	0.0456
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179529 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/26.	4342645.cif
134765	2015-04-04	cif/ Updating files of 4342642, 4342643, 4342644, 4342645, 4342646 Original log message: Adding full bibliography for 4342642--4342646.cif.	4342645.cif
133587	2015-03-07	cif/ Adding structures of 4342642, 4342643, 4342644, 4342645, 4342646 via cif-deposit CGI script.	4342645.cif