Crystallography Open Database

Information card for entry 7119856

7119855 << 7119856 >> 7119857

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Coordinates	7119856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H62 Cl8 N6 S6
Calculated formula	C80 H62 Cl8 N6 S6
Title of publication	Thiophene-fused dithiaoctaphyrins: π-system switching between cross-conjugated and macrocyclic π-networks.
Authors of publication	Higashino, Tomohiro; Kumagai, Atsushi; Imahori, Hiroshi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	37
Pages of publication	5091 - 5094
a	11.472 ± 0.003 Å
b	16.667 ± 0.004 Å
c	20.525 ± 0.005 Å
α	95.2182 ± 0.0017°
β	98.218 ± 0.003°
γ	107.846 ± 0.004°
Cell volume	3659.3 ± 1.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1178
Residual factor for significantly intense reflections	0.0921
Weighted residual factors for significantly intense reflections	0.2747
Weighted residual factors for all reflections included in the refinement	0.3047
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
196266 (current)	2017-05-06	cif/ Updating files of 7119856 Original log message: Adding full bibliography for 7119856.cif.	7119856.cif
194338	2017-03-18	cif/ Adding structures of 7119856 via cif-deposit CGI script.	7119856.cif