Crystallography Open Database

Information card for entry 4132518

Preview

Coordinates	4132518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H102 Ni2 O8 P2
Calculated formula	C56 H102 Ni2 O8 P2
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	10.9948 ± 0.0005 Å
b	11.8656 ± 0.0005 Å
c	12.9686 ± 0.0006 Å
α	67.3623 ± 0.0009°
β	76.229 ± 0.001°
γ	70.3121 ± 0.0011°
Cell volume	1458.77 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
242488 (current)	2019-11-26	cif/ Adding structures of 4132518 via cif-deposit CGI script.	4132518.cif