Crystallography Open Database

Information card for entry 4037514

Preview

Coordinates	4037514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H22
Calculated formula	C44 H22
SMILES	c1cccc2c3c4ccccc4c4c5ccccc5c5c6ccccc6c6ccc7c8c6c5c4c3c8c(c3ccccc73)c12
Title of publication	Synthesis and Characterization of Contorted Pentabenzo-Fused Coronenes as Semiconducting Materials.
Authors of publication	Tao, Yu-Tai; Pola, Someshwar; Kumar, Sushil; Islam, M. Minarul
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	15
Pages of publication	8067 - 8071
a	17.6246 ± 0.0004 Å
b	7.4786 ± 0.0002 Å
c	38.5418 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5080.1 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	2
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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