Crystallography Open Database

Information card for entry 1515439

Preview

Coordinates	1515439.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Nickel bis(5-H-dibenzo(a,d)cyclohepten-5-yl)-amine triphenylphosphane
Chemical name	Nickel bis(5-H-dibenzo[a,d]cyclohepten-5-yl)-amine triphenylphosphane
Formula	C48 H38 N Ni P
Calculated formula	C48 H38 N Ni P
SMILES	c1c2[CH]3[Ni]456([P](c7ccccc7)(c7ccccc7)c7ccccc7)[CH]7c8c(C([NH]4C(c2ccc1)c1c([CH]=35)cccc1)c1ccccc1[CH]6=7)cccc8
Title of publication	Amino olefin nickel(i) and nickel(0) complexes as dehydrogenation catalysts for amine boranes
Authors of publication	Vogt, Matthias; de Bruin, Bas; Berke, Heinz; Trincado, Mónica; Grützmacher, Hansjörg
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	4
Pages of publication	723
a	11.413 ± 0.0011 Å
b	12.0679 ± 0.0011 Å
c	14.4208 ± 0.0013 Å
α	98.677 ± 0.002°
β	95.682 ± 0.002°
γ	114.432 ± 0.002°
Cell volume	1758.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515439.cif
111812	2014-04-28	cif/ Adding structures of 1515438, 1515439 via cif-deposit CGI script.	1515439.cif