Crystallography Open Database

Information card for entry 4087751

Preview

Coordinates	4087751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H40 F3 N Ni O4 P2 S
Calculated formula	C31 H40 F3 N Ni O4 P2 S
SMILES	[Ni]123([P](c4c([c]53[cH]2c(c[nH+]c5)c2c([P]1(C(C)C)C(C)C)cccc2)cccc4)(C(C)C)C(C)C)C#[O].S(=O)(=O)([O-])C(F)(F)F
Title of publication	Tuning of Metal Complex Electronics and Reactivity by Remote Lewis Acid Binding to π-Coordinated Pyridine Diphosphine Ligands
Authors of publication	Horak, Kyle T.; VanderVelde, David G.; Agapie, Theodor
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4753
a	12.7394 ± 0.0014 Å
b	15.276 ± 0.0017 Å
c	16.7217 ± 0.0019 Å
α	90°
β	101.186 ± 0.002°
γ	90°
Cell volume	3192.3 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.98 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
236981 (current)	2019-11-24	cif/ Adding structures of 4087751 via cif-deposit CGI script.	4087751.cif