Crystallography Open Database

Information card for entry 7212725

Preview

Coordinates	7212725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H78 Cu2 N24 O19 S6
Calculated formula	C60 H76 Cu2 N24 O19 S6
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	27.4547 ± 0.0019 Å
b	11.8188 ± 0.0007 Å
c	25.088 ± 0.002 Å
α	90°
β	103.849 ± 0.002°
γ	90°
Cell volume	7903.9 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1051
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1637
Weighted residual factors for all reflections included in the refinement	0.184
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.6911 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	7212725.cif
93250	2014-01-12	cif/ Adding structures of 7212723, 7212724, 7212725 via cif-deposit CGI script.	7212725.cif