Crystallography Open Database

Information card for entry 4128087

Preview

Coordinates	4128087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H48 Br Ni O P2
Calculated formula	C31 H48 Br Ni O P2
SMILES	[Ni]1(Br)[P](c2c3Oc4c([P]1(C(C)(C)C)C(C)(C)C)cccc4C(c3ccc2)(C)C)(C(C)(C)C)C(C)(C)C
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	11.1629 ± 0.0009 Å
b	16.8436 ± 0.0013 Å
c	17.3026 ± 0.0013 Å
α	90°
β	105.449 ± 0.0013°
γ	90°
Cell volume	3135.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0546
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
221218 (current)	2019-11-03	cif/ Adding structures of 4128087 via cif-deposit CGI script.	4128087.cif