Crystallography Open Database

Information card for entry 7223553

Preview

Coordinates	7223553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H72 N8 O19 S24
Calculated formula	C84 H56 N8 O19 S24
Title of publication	An ionic charge-transfer dyad prepared cost-effectively from a tetrathiafulvalene carboxylate anion and a TMPyP cation.
Authors of publication	Xue, Li-Jun; Huo, Peng; Li, Yan-Hong; Hou, Jin-Le; Zhu, Qin-Yu; Dai, Jie
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	2940 - 2948
a	10.8302 ± 0.0004 Å
b	33.4895 ± 0.0016 Å
c	13.8319 ± 0.0006 Å
α	90°
β	99.191 ± 0.004°
γ	90°
Cell volume	4952.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.1281
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.1767
Weighted residual factors for all reflections included in the refinement	0.1966
Goodness-of-fit parameter for all reflections included in the refinement	1.182
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176202 (current)	2016-02-05	cif/ Updating files of 7223553, 7223554 Original log message: Adding full bibliography for 7223553--7223554.cif.	7223553.cif
171623	2015-12-19	cif/ Adding structures of 7223553, 7223554 via cif-deposit CGI script.	7223553.cif