Crystallography Open Database

Information card for entry 8102601

Preview

Coordinates	8102601.cif

Structure parameters

Formula	C45 H43 N3 Ni O6
Calculated formula	C45 H42 N3 Ni O6
SMILES	[Ni]12(ON(=O)=O)(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)([OH]CC)[NH]([C@H]([C@@H]([NH]2Cc1ccccc1)c1ccccc1)c1ccccc1)Cc1ccccc1
Title of publication	Crystal structure of ethanolato-dibenzoylmethanato-(R,R-dibenzoylstilbenediamine)-nitratonickel(II), Ni(C2H5OH)(C15H11O2)(C28H26N2)(NO3)
Authors of publication	Keiko Miyamoto; Tomoko Yajima; Ernst Horn; Yutaka Fukuda
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	1
Pages of publication	161
a	12.115 ± 0.002 Å
b	13.496 ± 0.002 Å
c	12.524 ± 0.002 Å
α	90°
β	96.008 ± 0.002°
γ	90°
Cell volume	2036.5 ± 0.6 Å³
Cell temperature	273.2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0628
Goodness-of-fit parameter for all reflections included in the refinement	0.264
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176466 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102601.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102601.cif
13340	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102601 via cif-deposit CGI script.	8102601.cif