Crystallography Open Database

Information card for entry 8000468

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Structure parameters

Formula	C18 H9 I S2
Calculated formula	C18 H9 I S2
SMILES	Ic1sc2c3c(sc2c1)cc1c(cc2ccccc2c1)c3
Title of publication	Control of Molecular Orientation in Organic Semiconductors Using Weak Iodine–Iodine Interactions
Authors of publication	Matsunaga, Amane; Ogawa, Yuta; Kumaki, Daisuke; Tokito, Shizuo; Katagiri, Hiroshi
Journal of publication	The Journal of Physical Chemistry Letters
Year of publication	2020
Pages of publication	111 - 116
a	5.9937 ± 0.001 Å
b	31.533 ± 0.005 Å
c	7.4479 ± 0.0009 Å
α	90°
β	91.034 ± 0.012°
γ	90°
Cell volume	1407.4 ± 0.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1633
Residual factor for significantly intense reflections	0.1558
Weighted residual factors for significantly intense reflections	0.4193
Weighted residual factors for all reflections included in the refinement	0.4314
Goodness-of-fit parameter for all reflections included in the refinement	1.844
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8000468.cif
259877	2020-12-15	cif/ Adding structures of 8000468 via cif-deposit CGI script.	8000468.cif