Crystallography Open Database

Information card for entry 4327385

Preview

Coordinates	4327385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H41 N3 Ni O5
Calculated formula	C32 N3 Ni O5
SMILES	[Ni]123([O]=C(C(C)(C)C)C=C(O1)C(C)(C)C)(ON(=[O]2)=O)[n]1c(C)cccc1C[N]3(Cc1ccccc1)Cc1ccccc1
Title of publication	Equilibrium of Low- and High-Spin States of Ni(II) Complexes Controlled by the Donor Ability of the Bidentate Ligands
Authors of publication	Hideki Ohtsu; Koji Tanaka
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	3024 - 3030
a	9.774 ± 0.002 Å
b	9.712 ± 0.002 Å
c	16.132 ± 0.003 Å
α	90°
β	96.583 ± 0.009°
γ	90°
Cell volume	1521.2 ± 0.5 Å³
Cell temperature	173.1 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	0.034
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	1.278
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4327385.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327385.cif
61156	2012-06-25	cif/ Adding structures of 4327385 via cif-deposit CGI script.	4327385.cif