Crystallography Open Database

Information card for entry 4120442

4120441 << 4120442 >> 4120443

Preview

Coordinates	4120442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H16 Cu N6 O2
Calculated formula	C30 H16 Cu N6 O2
SMILES	C(#N)C(=C1C=CC(=C(C#N)C#N)C=C1)C#N.[Cu]12([n]3c4c(cccc4O1)ccc3)[n]1c3c(cccc3O2)ccc1
Title of publication	Oriented Single-Crystal-to-Single-Crystal Phase Transition with Dramatic Changes in the Dimensions of Crystals.
Authors of publication	Liu, Guangfeng; Liu, Jie; Liu, Yang; Tao, Xutang
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	2
Pages of publication	590 - 593
a	7.9345 ± 0.0004 Å
b	8.2352 ± 0.0004 Å
c	9.7232 ± 0.0004 Å
α	77.5 ± 0.001°
β	72.92 ± 0.003°
γ	77.61 ± 0.001°
Cell volume	585.11 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0231
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4120442.cif
106487	2014-03-15	cif/ Adding structures of 4120440, 4120441, 4120442, 4120443, 4120444, 4120445, 4120446, 4120447 via cif-deposit CGI script.	4120442.cif