Crystallography Open Database

Information card for entry 7212723

Preview

Coordinates	7212723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 Br2 Cl Cu N7 S2
Calculated formula	C29 H26 Br2 Cl Cu N7 S2
SMILES	[Cu]1(Br)(Br)[n]2c(cccc2)CN(c2nc(nc(Cl)n2)N(c2c(SC)cccc2)Cc2[n]1cccc2)c1c(SC)cccc1
Title of publication	Proficiency of the electron-deficient 1,3,5-triazine ring to generate anion‒π and lone pair‒π interactions
Authors of publication	Costa, José Sánchez; Castro, Adriana Gonzalez; Pievo, Roberta; Roubeau, Olivier; Modec, Barbara; Kozlevčar, Bojan; Teat, Simon J.; Gamez, Patrick; Reedijk, Jan
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	3057
a	11.469 ± 0.002 Å
b	11.969 ± 0.002 Å
c	13.097 ± 0.003 Å
α	94.36 ± 0.03°
β	102.67 ± 0.03°
γ	95.74 ± 0.03°
Cell volume	1736.4 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
180458 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27.	7212723.cif
93250	2014-01-12	cif/ Adding structures of 7212723, 7212724, 7212725 via cif-deposit CGI script.	7212723.cif