Crystallography Open Database

Information card for entry 4125759

Preview

Coordinates	4125759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H66 Cl Ni P2
Calculated formula	C36 H66 Cl Ni P2
SMILES	C1(CCCCC1)[P](C1CCCCC1)(C1CCCCC1)[Ni]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)Cl
Title of publication	Mechanistic Study of an Improved Ni Precatalyst for Suzuki-Miyaura Reactions of Aryl Sulfamates: Understanding the Role of Ni(I) Species.
Authors of publication	Mohadjer Beromi, Megan; Nova, Ainara; Balcells, David; Brasacchio, Ann M.; Brudvig, Gary W.; Guard, Louise M.; Hazari, Nilay; Vinyard, David J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	2
Pages of publication	922 - 936
a	17.6551 ± 0.0008 Å
b	9.0738 ± 0.0002 Å
c	21.9618 ± 0.0015 Å
α	90°
β	97.617 ± 0.008°
γ	90°
Cell volume	3487.2 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193135 (current)	2017-03-04	cif/ Adding structures of 4125759, 4125760 via cif-deposit CGI script.	4125759.cif