Crystallography Open Database

Information card for entry 1552345

Preview

Coordinates	1552345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 F6 N6 Ni O4 S2 Sb
Calculated formula	C42 H46 F6 N6 Ni O4 S2 Sb
SMILES	c12ccccc1C(C[Ni]12[n]2c3cccc2CN(S(=O)(=O)c2ccc(C)cc2)Cc2[n]1c(ccc2)CN(S(=O)(=O)c1ccc(cc1)C)C3)(C)C.[F-][Sb](F)(F)(F)(F)F.C(#N)C.C(#N)C
Title of publication	Aerobic C‒C and C‒O Bond Formation Reactions Mediated by High-Valent Nickel Species
Authors of publication	Smith, Sofia Marie; Planas, Oriol; Gomez, Laura; Rath, Nigam; Ribas, Xavi; Mirica, Liviu M.
Journal of publication	Chemical Science
Year of publication	2019
a	13.565 ± 0.0006 Å
b	16.4096 ± 0.0007 Å
c	19.6099 ± 0.001 Å
α	90°
β	93.577 ± 0.002°
γ	90°
Cell volume	4356.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0814
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.318
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
218835 (current)	2019-09-25	cif/ Adding structures of 1552343, 1552344, 1552345 via cif-deposit CGI script.	1552345.cif