Crystallography Open Database

Information card for entry 4021697

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Structure parameters

Formula	C55 H38 Cl2
Calculated formula	C55 H38 Cl2
SMILES	ClCCl.c12c(cc3c(c4Cc5c(c6cc7ccccc7cc6c(c5Cc4c(c3c2)c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cccc1
Title of publication	Synthesis and Photophysical Properties of Dihydroheptacenes: New Blue-Emitting Materials
Authors of publication	Rajib Mondal; Bipin K. Shah; Douglas C. Neckers
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	4085 - 4091
a	18.2861 ± 0.0006 Å
b	9.5825 ± 0.0003 Å
c	23.9084 ± 0.0008 Å
α	90°
β	110.824 ± 0.001°
γ	90°
Cell volume	3915.7 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0737
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1541
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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