Crystallography Open Database

Information card for entry 1557196

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Structure parameters

Formula	C20 H14
Calculated formula	C20 H14
SMILES	c1cc2cccc2ccc1c1ccc2cccc2cc1
Title of publication	Linear Biazulene Isomers: Effects of Molecular and Packing Structure on Optoelectronic and Charge-Transport Properties
Authors of publication	Shibuya, Yusuke; Aonuma, Kazuhiro; Kimura, Tomohiro; Kaneko, Takuro; Fujiwara, Wataru; Yamaguchi, Yuji; Kumaki, Daisuke; Tokito, Shizuo; Katagiri, Hiroshi
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2020
a	6.087 ± 0.0002 Å
b	7.5639 ± 0.0003 Å
c	14.4293 ± 0.0005 Å
α	97.942 ± 0.002°
β	95.597 ± 0.002°
γ	90.921 ± 0.003°
Cell volume	654.54 ± 0.04 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.157
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557196.cif
247396	2020-01-31	cif/ Adding structures of 1557196 via cif-deposit CGI script.	1557196.cif