Crystallography Open Database

Information card for entry 4130798

Preview

Coordinates	4130798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20
Calculated formula	C30 H20
SMILES	c1ccc2ccc(ccc12)c1ccc2cc(cc2cc1)c1cc2cccccc2c1
Title of publication	Terazulene Isomers: Polarity Change of OFETs through Molecular Orbital Distribution Contrast.
Authors of publication	Yamaguchi, Yuji; Takubo, Maki; Ogawa, Keisuke; Nakayama, Ken-Ichi; Koganezawa, Tomoyuki; Katagiri, Hiroshi
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	35
Pages of publication	11335 - 11343
a	5.945 ± 0.0008 Å
b	7.244 ± 0.0011 Å
c	40.577 ± 0.007 Å
α	90°
β	91.345 ± 0.014°
γ	90°
Cell volume	1747 ± 0.5 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	2
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.129
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1421
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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