Crystallography Open Database

Information card for entry 1549784

Preview

Coordinates	1549784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59.5 H22 Cl7 F20 N5 S3
Calculated formula	C59.5 H22 Cl7 F20 N5 S3
SMILES	ClCCl.ClCCl.ClCCl.ClCCl.s1c2c3[nH]c(cc3)C(=c3nc(cc3)C(=c3[nH]c(cc3)=C(c3[nH]c(cc3)C(=c3nc(c4scc5c(c1)c2sc45)cc3)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Reversible π-system switching of thiophene-fused thiahexaphyrins by solvent and oxidation/reduction.
Authors of publication	Higashino, Tomohiro; Kumagai, Atsushi; Sakaki, Shigeyoshi; Imahori, Hiroshi
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	38
Pages of publication	7528 - 7539
a	13.89 ± 0.002 Å
b	14.796 ± 0.002 Å
c	16.218 ± 0.002 Å
α	96.6694 ± 0.0014°
β	96.2744 ± 0.0014°
γ	112.822 ± 0.0016°
Cell volume	3007.7 ± 0.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1754
Weighted residual factors for all reflections included in the refinement	0.1921
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228862 (current)	2019-11-17	cif/ Updating files of 1549784, 1549785 Original log message: Adding full bibliography for 1549784--1549785.cif.	1549784.cif
209699	2018-08-15	cif/ Adding structures of 1549784, 1549785 via cif-deposit CGI script.	1549784.cif