Crystallography Open Database

Information card for entry 7219383

7219382 << 7219383 >> 7219384

Preview

Coordinates	7219383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H80 Ni O2 P4
Calculated formula	C59 H80 Ni O2 P4
SMILES	[Ni]1([P](Oc2c(cc(cc2C(C)(C)C)C(C)(C)C)Cc2c(O[P]1(c1ccccc1)c1ccccc1)c(cc(c2)C(C)(C)C)C(C)(C)C)(c1ccccc1)c1ccccc1)([P](C)(C)C)[P](C)(C)C
Title of publication	Synthesis of [POCOP]-Pincer Iron and Cobalt Complexes via Csp3-H Activation and Catalytic Application of Iron Hydride in Hydrosilylation Reactions
Authors of publication	huang, shaofeng; zhao, hua; Li, Xiaoyan; wang, lin; Sun, Hongjian
Journal of publication	RSC Adv.
Year of publication	2015
a	14.26 ± 0.0005 Å
b	14.5978 ± 0.0006 Å
c	15.3049 ± 0.0007 Å
α	96.364 ± 0.003°
β	92.785 ± 0.003°
γ	118.212 ± 0.003°
Cell volume	2771.6 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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
180524 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/93.	7219383.cif
130092	2015-01-24	cif/ Adding structures of 7219380, 7219381, 7219382, 7219383 via cif-deposit CGI script.	7219383.cif