Crystallography Open Database

Information card for entry 4035017

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Structure parameters

Formula	C65 H40 Cl2
Calculated formula	C65 H40 Cl2
SMILES	c1c2c(c3ccc4c5c3c(cc3cccc(cc4)c53)C2(c2ccccc2)c2ccccc2)cc2c1C(c1c3c2ccc2c3c3c(cc2)cccc3c1)(c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	A Dihydrodinaphthoheptacene.
Authors of publication	Romain, Maxime; Quinton, Cassandre; Roisnel, Thierry; Jacques, Emmanuel; Rault-Berthelot, Joëlle; Poriel, Cyril
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	4
Pages of publication	1891 - 1897
a	12.5987 ± 0.0008 Å
b	16.8102 ± 0.0013 Å
c	21.1926 ± 0.0016 Å
α	90°
β	103.135 ± 0.004°
γ	90°
Cell volume	4370.9 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1938
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1591
Weighted residual factors for all reflections included in the refinement	0.2204
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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