Crystallography Open Database

Information card for entry 4132975

Preview

Structure parameters

Chemical name	[(PEt3)Ni(mu2-O,O-tBuCOO)2]2
Formula	C32 H66 Ni2 O8 P2
Calculated formula	C32 H66 Ni2 O8 P2
Title of publication	Understanding Ni(II)-Mediated C(sp<sup>3</sup>)-H Activation: Tertiary Ureas as Model Substrates.
Authors of publication	Beattie, D. Dawson; Grunwald, Anna C.; Perse, Thibaut; Schafer, Laurel L.; Love, Jennifer A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	39
Pages of publication	12602 - 12610
a	9.9146 ± 0.0006 Å
b	17.8444 ± 0.0012 Å
c	12.4027 ± 0.0008 Å
α	90°
β	109.094 ± 0.001°
γ	90°
Cell volume	2073.6 ± 0.2 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0375
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132975.cif
242827	2019-11-26	cif/ Adding structures of 4132975 via cif-deposit CGI script.	4132975.cif