Crystallography Open Database

Information card for entry 4035221

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Structure parameters

Formula	C46 H22
Calculated formula	C46 H22
SMILES	c12cccc3c1c1c(cc3)c3cc4c(c5c6c7c(cccc7cc5)c5c7c6c4ccc7ccc5)cc3c3c1c1c(cc3)cccc21
Title of publication	Nonlinear Polyfused Aromatics with Extended π-Conjugation from Phenanthrotriphenylene, Tetracene, and Pentacene: Syntheses, Crystal Packings, and Properties.
Authors of publication	Kumar, Sushil; Huang, Ding-Chi; Venkateswarlu, Samala; Tao, Yu-Tai
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	19
Pages of publication	11614 - 11622
a	10.1585 ± 0.0008 Å
b	5.1082 ± 0.0003 Å
c	25.137 ± 0.002 Å
α	90°
β	100.794 ± 0.003°
γ	90°
Cell volume	1281.32 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.128
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.204
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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