Crystallography Open Database

Information card for entry 7241370

Preview

Coordinates	7241370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H48 B11 S4
Calculated formula	C23 H48 B11 S4
Title of publication	Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.
Authors of publication	Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2020
Journal volume	22
Journal issue	43
Pages of publication	25054 - 25065
a	9.0883 ± 0.0016 Å
b	9.2043 ± 0.0015 Å
c	10.2496 ± 0.0017 Å
α	83.788 ± 0.007°
β	76.145 ± 0.007°
γ	85.976 ± 0.007°
Cell volume	826.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0481
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
259624 (current)	2020-12-06	cif/ Updating files of 7241361, 7241362, 7241363, 7241364, 7241365, 7241366, 7241367, 7241368, 7241369, 7241370 Original log message: Adding full bibliography for 7241361--7241370.cif.	7241370.cif
258220	2020-10-07	cif/ Adding structures of 7241361, 7241362, 7241363, 7241364, 7241365, 7241366, 7241367, 7241368, 7241369, 7241370 via cif-deposit CGI script.	7241370.cif