Crystallography Open Database

Information card for entry 7212724

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Structure parameters

Formula	C29 H26 Cl Cu N9 O6 S2
Calculated formula	C29 H26 Cl Cu N9 O6 S2
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	8.3369 ± 0.0007 Å
b	13.57 ± 0.0011 Å
c	28.493 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3223.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.1818
Weighted residual factors for all reflections included in the refinement	0.1853
Goodness-of-fit parameter for all reflections included in the refinement	1.229
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7212724.cif
180458	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.	7212724.cif
93250	2014-01-12	cif/ Adding structures of 7212723, 7212724, 7212725 via cif-deposit CGI script.	7212724.cif