Crystallography Open Database

Information card for entry 4132516

Preview

Coordinates	4132516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H64 Ni O2 P2
Calculated formula	C41 H64 Ni O2 P2
SMILES	[Ni]1([P](C2CCCCC2)(C2CCCCC2)CC[P]1(C1CCCCC1)C1CCCCC1)(OC(=O)C(C)(C)C)c1cccc2ccccc12
Title of publication	Intermediacy of Ni-Ni Species in sp<sup>2</sup> C-O Bond Cleavage of Aryl Esters: Relevance in Catalytic C-Si Bond Formation.
Authors of publication	Somerville, Rosie J.; Hale, Lillian V. A.; Gómez-Bengoa, Enrique; Burés, Jordi; Martin, Ruben
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	28
Pages of publication	8771 - 8780
a	10.289 ± 0.002 Å
b	37.957 ± 0.006 Å
c	9.791 ± 0.002 Å
α	90°
β	99.355 ± 0.009°
γ	90°
Cell volume	3772.9 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.067
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
242486 (current)	2019-11-26	cif/ Adding structures of 4132516 via cif-deposit CGI script.	4132516.cif