Crystallography Open Database

Information card for entry 7039564

Preview

Coordinates	7039564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H37 Br F6 N4 Ni O P
Calculated formula	C26 H37 Br F6 N4 Ni O P
SMILES	Br[Ni]123([n]4c5C[N]1(Cc1c3c(cc(OC)c1)C[N]2(Cc4ccc5)C(C)(C)C)C(C)(C)C)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Ligand effects on the properties of Ni(iii) complexes: aerobically-induced aromatic cyanation at room temperature.
Authors of publication	Zhou, Wen; Watson, Michael B.; Zheng, Shuai; Rath, Nigam P.; Mirica, Liviu M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	40
Pages of publication	15886 - 15893
a	10.747 ± 0.003 Å
b	11.639 ± 0.003 Å
c	12.569 ± 0.004 Å
α	106.335 ± 0.013°
β	95.317 ± 0.018°
γ	95.342 ± 0.014°
Cell volume	1490.5 ± 0.8 Å³
Cell temperature	111 ± 2 K
Ambient diffraction temperature	111 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
188209 (current)	2016-11-08	cif/ Updating files of 7039563, 7039564, 7039565 Original log message: Adding full bibliography for 7039563--7039565.cif.	7039564.cif
183656	2016-06-17	cif/ Adding structures of 7039563, 7039564, 7039565 via cif-deposit CGI script.	7039564.cif