Crystallography Open Database

Information card for entry 7118617

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Structure parameters

Formula	C43 H45 B2 F15 N2 Ni O2 P2
Calculated formula	C43 H45 B2 F15 N2 Ni O2 P2
SMILES	[Ni]12([P](C(C)(C)C)(C(C)(C)C)CN3B2N(c2c3cccc2)C[P]1(C(C)(C)C)C(C)(C)C)OC=[O][B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Selective reduction of carbon dioxide to bis(silyl)acetal catalyzed by a PBP-supported nickel complex.
Authors of publication	Ríos, Pablo; Curado, Natalia; López-Serrano, Joaquín; Rodríguez, Amor
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	10
Pages of publication	2114 - 2117
a	23.4136 ± 0.0016 Å
b	11.6676 ± 0.0008 Å
c	35.146 ± 0.003 Å
α	90°
β	102.822 ± 0.004°
γ	90°
Cell volume	9361.8 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118617.cif
175115	2016-01-27	cif/ Adding structures of 7118617 via cif-deposit CGI script.	7118617.cif