Crystallography Open Database

Information card for entry 7040023

Preview

Coordinates	7040023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H29 N5 Ni O4
Calculated formula	C19 H29 N5 Ni O4
SMILES	[Ni]123N(c4c(cccc4)N2C(=O)C(=O)N1C)C(=O)C(=[N]3C)OC(C)C.C[N+](C)(C)C
Title of publication	Nucleophilic reactivity and electrocatalytic reduction of halogenated organic compounds by nickel o-phenylenedioxamidate complexes.
Authors of publication	Das, Siva Prasad; Ganguly, Rakesh; Li, Yongxin; Soo, Han Sen
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	34
Pages of publication	13556 - 13564
a	15.8813 ± 0.0004 Å
b	24.8528 ± 0.0006 Å
c	10.6517 ± 0.0003 Å
α	90°
β	94.7164 ± 0.0015°
γ	90°
Cell volume	4189.93 ± 0.19 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
186397 (current)	2016-09-10	cif/ Updating files of 7040020, 7040021, 7040022, 7040023 Original log message: Adding full bibliography for 7040020--7040023.cif.	7040023.cif
184632	2016-07-23	cif/ Adding structures of 7040020, 7040021, 7040022, 7040023 via cif-deposit CGI script.	7040023.cif