Crystallography Open Database

Information card for entry 7223554

Preview

Coordinates	7223554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H52 N8 O21 S8
Calculated formula	C64 H52 N8 O21 S8
SMILES	C1(=C(C(=O)O)SC(=C2SC(=C(C(=O)O)S2)C(=O)[O-])S1)C(=O)[O-].[nH]1c2=C(c3nc(=C(c4[nH]c(C(=c5nc(C(=c1cc2)c1cc[n+](cc1)C)cc5)c1cc[n+](cc1)C)cc4)c1cc[n+](cc1)C)cc3)c1cc[n+](cc1)C.O.O.O.C1(=C(C(=O)O)SC(=C2SC(=C(C(=O)O)S2)C(=O)[O-])S1)C(=O)[O-].O.O
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	23.6681 ± 0.0008 Å
b	22.0587 ± 0.0006 Å
c	13.2272 ± 0.0004 Å
α	90°
β	111.589 ± 0.003°
γ	90°
Cell volume	6421.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0516
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7223554.cif
171623	2015-12-19	cif/ Adding structures of 7223553, 7223554 via cif-deposit CGI script.	7223554.cif