Crystallography Open Database

Information card for entry 4087411

Preview

Coordinates	4087411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H41 B D3 N2 Ni P2
Calculated formula	C23 H41 B D3 N2 Ni P2
SMILES	[Ni]123([P](N(c4c2c(N([P]1(C(C)C)C(C)C)C)ccc4)C)(C(C)C)C(C)C)[H][BH2][H]3.c1(c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])[2H]
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	8.1142 ± 0.0012 Å
b	17.466 ± 0.003 Å
c	18.659 ± 0.003 Å
α	80.991 ± 0.004°
β	84.592 ± 0.004°
γ	84.341 ± 0.004°
Cell volume	2590.7 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1087
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.0528
Goodness-of-fit parameter for significantly intense reflections	1.93
Goodness-of-fit parameter for all reflections included in the refinement	1.63
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.	4087411.cif