Crystallography Open Database

Information card for entry 4516691

Preview

Coordinates	4516691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H32 B F24 N3 Ni O2
Calculated formula	C50 H32 B F24 N3 Ni O2
Title of publication	Lewis Acid Enhanced Ethene Dimerization and Alkene Isomerization—ESI-MS Identification of the Catalytically Active Pyridyldimethoxybenzimidazole Nickel(II) Hydride Species
Authors of publication	Escobar, Manuel A.; Trofymchuk, Oleksandra S.; Rodriguez, Barbara E.; Lopez-Lira, Claudia; Tapia, Ricardo; Daniliuc, Constantin; Berke, Heinz; Nachtigall, Fabiane M.; Santos, Leonardo S.; Rojas, Rene S.
Journal of publication	ACS Catalysis
Year of publication	2015
Journal volume	5
Journal issue	12
Pages of publication	7338
a	11.4773 ± 0.0005 Å
b	13.0681 ± 0.0005 Å
c	18.2775 ± 0.0008 Å
α	70.951 ± 0.001°
β	80.767 ± 0.001°
γ	78.887 ± 0.001°
Cell volume	2528.57 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
239460 (current)	2019-11-24	cif/ Adding structures of 4516691 via cif-deposit CGI script.	4516691.cif