Crystallography Open Database

Information card for entry 1101055

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Coordinates	1101055.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	triptycenehydroquinone (TPHQ)
Formula	C20 H14 O2
Calculated formula	C20 H14 O2
SMILES	c1(ccc(c2C3c4ccccc4C(c12)c1ccccc31)O)O
Title of publication	Solid solution of triptycenequinone and triptycenehydroquinone as a non-stoichiometric quinhydrone. Bathochromic changes in color caused by local intermolecular interaction between p-benzoquinone and hydroquinone moieties
Authors of publication	Yamamura, Kimiaki; Kawashima Taiga; Eda, Kazuo; Tajima, Fukue; Hashimoto, Masao
Journal of publication	Journal of Molecular Structure
Year of publication	2005
Journal volume	737
Journal issue	1
Pages of publication	1 - 6
a	27.864 ± 0.003 Å
b	27.864 ± 0.003 Å
c	12.983 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	8729.7 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.2565
Residual factor for significantly intense reflections	0.1194
Weighted residual factors for significantly intense reflections	0.2649
Weighted residual factors for all reflections included in the refinement	0.3423
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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