Crystallography Open Database

Information card for entry 1564764

Preview

Coordinates	1564764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H48 B F24 N3 Ni
Calculated formula	C60 H48 B F24 N3 Ni
Title of publication	Neutral and cationic methallyl nickel complexes in alkene activation: a combined DFT, ESI-MS and chemometric approach
Authors of publication	Trofymchuk, Oleksandra S.; Ortega, Daniela E.; Cortés-Arriagada, Diego; Pereira, Alfredo; Daniliuc, Constantin G.; Klitzke, Clecio F.; Santos, Leonardo S.; Rojas, Rene S.
Journal of publication	Catalysis Science & Technology
Year of publication	2021
Journal volume	11
Journal issue	22
Pages of publication	7475 - 7485
a	12.6058 ± 0.0003 Å
b	36.234 ± 0.0008 Å
c	13.4322 ± 0.0004 Å
α	90°
β	91.713 ± 0.001°
γ	90°
Cell volume	6132.5 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
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	0.1837
Residual factor for significantly intense reflections	0.0927
Weighted residual factors for significantly intense reflections	0.189
Weighted residual factors for all reflections included in the refinement	0.2411
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
271150 (current)	2021-12-07	cif/ Updating files of 1564764 Original log message: Adding full bibliography for 1564764.cif.	1564764.cif
269371	2021-09-30	cif/ Adding structures of 1564764 via cif-deposit CGI script.	1564764.cif