Crystallography Open Database

Information card for entry 4511781

Preview

Coordinates	4511781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H51 N Ni P2 S
Calculated formula	C30 H51 N Ni P2 S
SMILES	[Ni]12([P](C3CCCCC3)(C3CCCCC3)Cc3n2c(C[P]1(C1CCCCC1)C1CCCCC1)cc3)S
Title of publication	Catalytic C‒S Cross-Coupling Reactions Employing Ni Complexes of Pyrrole-Based Pincer Ligands
Authors of publication	Venkanna, Gopaladasu T.; Arman, Hadi D.; Tonzetich, Zachary J.
Journal of publication	ACS Catalysis
Year of publication	2014
Journal volume	4
Journal issue	9
Pages of publication	2941
a	10.2239 ± 0.0008 Å
b	18.5337 ± 0.0015 Å
c	15.7104 ± 0.0012 Å
α	90°
β	91.024 ± 0.001°
γ	90°
Cell volume	2976.4 ± 0.4 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	6
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	0.0376
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
179664 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17.	4511781.cif
126817	2014-11-11	cif/ Updating files of 4511774, 4511775, 4511776, 4511777, 4511778, 4511779, 4511780, 4511781 Original log message: Adding full bibliography for 4511774--4511781.cif.	4511781.cif
122343	2014-08-22	cif/ Adding structures of 4511774, 4511775, 4511776, 4511777, 4511778, 4511779, 4511780, 4511781 via cif-deposit CGI script.	4511781.cif