Crystallography Open Database

Information card for entry 4128083

Preview

Coordinates	4128083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H62 Br N Ni O P2
Calculated formula	C47 H62 Br N Ni O P2
SMILES	Br[Ni]1([P](c2c3Oc4c(cccc4[P]1(C(C)(C)C)C(C)(C)C)C(c3ccc2)(C)C)(C(C)(C)C)C(C)(C)C)c1ccc(n2cccc2)cc1.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	12.0624 ± 0.0011 Å
b	21.708 ± 0.002 Å
c	16.2095 ± 0.0015 Å
α	90°
β	91.1201 ± 0.0017°
γ	90°
Cell volume	4243.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0664
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1116
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
221214 (current)	2019-11-03	cif/ Adding structures of 4128083 via cif-deposit CGI script.	4128083.cif