Crystallography Open Database

Information card for entry 7226008

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Structure parameters

Formula	C60 H36 S4
Calculated formula	C60 H36 S4
Title of publication	Bisanthra-thianthrene: synthesis, structure and oxidation properties
Authors of publication	Yamada, Hiroko; Yamashita, Masataka; Hayashi, Hironobu; Suzuki, Mitsuharu; Kuzuhara, Daiki; Yuasa, Junpei; Kawai, Tsuyoshi; Aratani, Naoki
Journal of publication	RSC Adv.
Year of publication	2016
a	9.6722 ± 0.0006 Å
b	26.7274 ± 0.0015 Å
c	11.2684 ± 0.0006 Å
α	90°
β	106.882 ± 0.0012°
γ	90°
Cell volume	2787.5 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1434
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1911
Weighted residual factors for all reflections included in the refinement	0.2263
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226008.cif
184611	2016-07-22	cif/ Adding structures of 7226008, 7226009 via cif-deposit CGI script.	7226008.cif