Crystallography Open Database

Information card for entry 1549785

Preview

Coordinates	1549785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H20.5 Cl1.5 F20 N5 S3
Calculated formula	C65 H18 Cl1.5 F20 N5 S3
SMILES	Clc1ccccc1.Clc1ccccc1.s1c2c3c4c1c(sc4)c1nc(cc1)=C(c1nc(cc1)=C(c1[nH]c(cc1)C(=c1nc(cc1)C(=c1nc(cc1)c2sc3)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	13.765 ± 0.003 Å
b	17.271 ± 0.003 Å
c	24.19 ± 0.005 Å
α	94.738 ± 0.003°
β	102.606 ± 0.004°
γ	93.061 ± 0.005°
Cell volume	5577.9 ± 1.9 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	0.1727
Residual factor for significantly intense reflections	0.1121
Weighted residual factors for significantly intense reflections	0.3026
Weighted residual factors for all reflections included in the refinement	0.3578
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	1549785.cif
217633	2019-08-21	cif/1: Fixing Z values and formulae	1549785.cif
209699	2018-08-15	cif/ Adding structures of 1549784, 1549785 via cif-deposit CGI script.	1549785.cif