Crystallography Open Database

Information card for entry 4087883

Preview

Coordinates	4087883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H37 B Ni O2 P2
Calculated formula	C38 H37 B Ni O2 P2
SMILES	B(c1ccc2c(c1)[P](C(C)C)(C(C)C)[Ni](C#[O])(C#[O])[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Zwitterionic Nickel(II) Catalyst for CO‒Ethylene Alternating Copolymerization
Authors of publication	Jia, Xiaofei; Zhang, Mengru; Pan, Fan; Babahan, Ilknur; Ding, Kuiling; Jia, Li; Crandall, Laura A.; Ziegler, Christopher J.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	4798
a	9.8162 ± 0.0002 Å
b	10.3883 ± 0.0002 Å
c	18.4751 ± 0.0003 Å
α	93.847 ± 0.001°
β	92.589 ± 0.001°
γ	117.457 ± 0.001°
Cell volume	1661.82 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	0.846
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237080 (current)	2019-11-24	cif/ Adding structures of 4087883 via cif-deposit CGI script.	4087883.cif