Crystallography Open Database

Information card for entry 4087413

Preview

Coordinates	4087413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H38 N2 Ni O2 P2
Calculated formula	C21 H38 N2 Ni O2 P2
SMILES	[Ni]12([P](N(c3c2c(N([P]1(C(C)C)C(C)C)C)ccc3)C)(C(C)C)C(C)C)OC=O
Title of publication	Synthesis, Structure, and Reactivity of Co(II) and Ni(II) PCP Pincer Borohydride Complexes.
Authors of publication	Murugesan, Sathiyamoorthy; Stöger, Berthold; Weil, Matthias; Veiros, Luis F.; Kirchner, Karl
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	7
Pages of publication	1364 - 1372
a	14.7792 ± 0.0002 Å
b	11.4141 ± 0.0001 Å
c	14.793 ± 0.0002 Å
α	90°
β	105.686 ± 0.0006°
γ	90°
Cell volume	2402.52 ± 0.05 Å³
Cell temperature	190 K
Ambient diffraction temperature	190 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0329
Weighted residual factors for all reflections included in the refinement	0.0335
Goodness-of-fit parameter for significantly intense reflections	1.48
Goodness-of-fit parameter for all reflections included in the refinement	1.36
Diffraction radiation probe	x-ray
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
236785 (current)	2019-11-24	cif/ Adding structures of 4087408, 4087409, 4087410, 4087411, 4087412, 4087413 via cif-deposit CGI script.	4087413.cif