Crystallography Open Database

Information card for entry 4312662

Preview

Coordinates	4312662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 N3 O2
Calculated formula	C21 H25 N3 O2
SMILES	O=N(=O)C(=CNc1c(cc(cc1C)C)C)/C=N/c1c(cc(cc1C)C)C
Title of publication	Substituent Effects of β-Diketiminate Ligands on the Structure and Physicochemical Properties of Copper(II) Complexes
Authors of publication	Chizu Shimokawa; Seiji Yokota; Yoshimitsu Tachi; Nagatoshi Nishiwaki; Masahiro Ariga; Shinobu Itoh
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	8395 - 8405
a	8.954 ± 0.002 Å
b	14.536 ± 0.004 Å
c	8.22 ± 0.002 Å
α	105.55 ± 0.01°
β	109.61 ± 0.01°
γ	77.7 ± 0.02°
Cell volume	962 ± 0.4 Å³
Cell temperature	158.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	4312662.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312662.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312662.cif
5676	2011-01-06	../uploads/cif-deposit/cod/cif Adding structures of 4312662 via cif-deposit CGI script.	4312662.cif