Crystallography Open Database

Information card for entry 7044641

Preview

Coordinates	7044641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 Br2 Ni2 O2 P2
Calculated formula	C36 H44 Br2 Ni2 O2 P2
SMILES	[Br]1[Ni]2([Br][Ni]31[P](Oc1c3cccc1c1ccccc1)(C(C)C)C(C)C)[P](Oc1c2cccc1c1ccccc1)(C(C)C)C(C)C
Title of publication	C−H Nickellation of Phenol-Derived Phosphinites: Regioselectivity and Structures of Cyclonickellated Complexes
Authors of publication	Mangin, Loïc P; Zargarian, Davit
Journal of publication	Dalton Transactions
Year of publication	2017
a	15.6689 ± 0.0004 Å
b	12.3775 ± 0.0003 Å
c	36.7348 ± 0.001 Å
α	90°
β	91.665 ± 0.001°
γ	90°
Cell volume	7121.4 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202536 (current)	2017-11-03	cif/ Adding structures of 7044634, 7044635, 7044636, 7044637, 7044638, 7044639, 7044640, 7044641, 7044642 via cif-deposit CGI script.	7044641.cif