Crystallography Open Database

Information card for entry 4128089

Preview

Coordinates	4128089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H53 Ni O P2
Calculated formula	C37 H53 Ni O P2
SMILES	[Ni]1([P](c2c3Oc4c([P]1(C(C)(C)C)C(C)(C)C)cccc4C(c3ccc2)(C)C)(C(C)(C)C)C(C)(C)C)c1ccccc1
Title of publication	Mechanistic Characterization of (Xantphos)Ni(I)-Mediated Alkyl Bromide Activation: Oxidative Addition, Electron Transfer, or Halogen-Atom Abstraction.
Authors of publication	Diccianni, Justin B.; Katigbak, Joseph; Hu, Chunhua; Diao, Tianning
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	4
Pages of publication	1788 - 1796
a	12.1524 ± 0.0004 Å
b	25.077 ± 0.0009 Å
c	12.2188 ± 0.0004 Å
α	90°
β	113.495 ± 0.0005°
γ	90°
Cell volume	3414.9 ± 0.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
221220 (current)	2019-11-03	cif/ Adding structures of 4128089 via cif-deposit CGI script.	4128089.cif