Crystallography Open Database

Information card for entry 4115020

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Structure parameters

Common name	(dippe)Ni(eta-2acridine)
Formula	C27 H41 N Ni P2
Calculated formula	C27 H41 N Ni P2
SMILES	[Ni]123([P](C(C)C)(C(C)C)CC[P]1(C(C)C)C(C)C)[CH]1c4nc5c(cc4C=[CH]3[CH]2=1)cccc5
Title of publication	Cleavage of Carbon-Carbon Bonds in Aromatic Nitriles Using Nickel(0)
Authors of publication	Juventino J. Garcia; Nicole M. Brunkan; William D. Jones
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	9547 - 9555
a	8.8371 ± 0.0012 Å
b	28.489 ± 0.005 Å
c	10.6359 ± 0.0019 Å
α	90°
β	100.917 ± 0.016°
γ	90°
Cell volume	2629.2 ± 0.8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1459
Goodness-of-fit parameter for all reflections included in the refinement	0.877
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4115020.cif
178921	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/50.	4115020.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115020.cif
68406	2012-10-26	cif/ Adding structures of 4115020 via cif-deposit CGI script.	4115020.cif