Crystallography Open Database

Information card for entry 1557909

Preview

Coordinates	1557909.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BPPTzTz
Formula	C26 H16 N4 S2
Calculated formula	C26 H16 N4 S2
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	5.665 ± 0.0011 Å
b	7.55 ± 0.0015 Å
c	22.845 ± 0.005 Å
α	80.52 ± 0.03°
β	86.53 ± 0.03°
γ	88.94 ± 0.03°
Cell volume	962 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1545
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
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.	1557909.cif
252738	2020-06-05	cif/ Updating files of 1557908, 1557909 Original log message: Adding full bibliography for 1557908--1557909.cif.	1557909.cif
251164	2020-04-25	cif/ Adding structures of 1557908, 1557909 via cif-deposit CGI script.	1557909.cif