Crystallography Open Database

Information card for entry 8102685

Preview

Coordinates	8102685.cif

Structure parameters

Chemical name	(hydrogen 5-tert-butylisophthalato)-(5-tert- butylisophthalato)~0.5~-(2,5-bis(4-pyridyl)-1,3,4-thiadiazole) copper(II), [Cu(C~12~H~13~O~4~) (C~12~H~12~O~4~)~0.5~(C~12~H~8~N~4~S)]
Formula	C30 H27 Cu N4 O6 S
Calculated formula	C30 H27 Cu N4 O6 S
Title of publication	Crystal structure of (hydrogen 5-tert-butylisophthalato)-hemi(5-tert-butylisophthalato)-[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]copper(II), Cu(C12H13O4)(C12H12O4)0.5(C12H8N4S)
Authors of publication	Xiao-Dong Li; Zhi-Jie Shi
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	2
Pages of publication	393
a	14.693 ± 0.003 Å
b	18.784 ± 0.004 Å
c	21.396 ± 0.005 Å
α	90°
β	90.068 ± 0.003°
γ	90°
Cell volume	5905 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102685.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102685.cif
13424	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102685 via cif-deposit CGI script.	8102685.cif