Crystallography Open Database

Information card for entry 1557908

Preview

Coordinates	1557908.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CdTzTz
Formula	C38 H32 Cd N6 O6 S3
Calculated formula	C38 H32 Cd N6 O6 S3
Title of publication	Quantification of the mixed-valence and intervalence charge transfer properties of a cofacial metal‒organic framework via single crystal electronic absorption spectroscopy
Authors of publication	Doheny, Patrick W.; Clegg, Jack K.; Tuna, Floriana; Collison, David; Kepert, Cameron J.; D'Alessandro, Deanna M.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	20
Pages of publication	5213 - 5220
a	19.0673 ± 0.0003 Å
b	26.1197 ± 0.0006 Å
c	15.5005 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	7719.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	54
Hermann-Mauguin space group symbol	P c c a
Hall space group symbol	-P 2a 2ac
Residual factor for all reflections	0.0852
Residual factor for significantly intense reflections	0.0804
Weighted residual factors for significantly intense reflections	0.2123
Weighted residual factors for all reflections included in the refinement	0.2173
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
257345 (current)	2020-10-06	cif/ Updating files of 1557908, 1557909 Original log message: Adding full bibliography for 1557908--1557909.cif.	1557908.cif
252738	2020-06-05	cif/ Updating files of 1557908, 1557909 Original log message: Adding full bibliography for 1557908--1557909.cif.	1557908.cif
251164	2020-04-25	cif/ Adding structures of 1557908, 1557909 via cif-deposit CGI script.	1557908.cif