Crystallography Open Database

Information card for entry 2108448

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Structure parameters

Formula	C24 H16
Calculated formula	C24 H16
SMILES	c12c3c(c4c(c5c(c1cccc2)cccc5)cccc4)cccc3
Title of publication	The role of multiple observations in small-molecule single-crystal service X-ray structure determination
Authors of publication	Williams, Alice E.; Thompson, Amber L.; Watkin, David J.
Journal of publication	Acta Crystallographica Section B
Year of publication	2019
Journal volume	75
Journal issue	4
a	9.8367 ± 0.0005 Å
b	17.1456 ± 0.0008 Å
c	9.8764 ± 0.0004 Å
α	90°
β	93.73 ± 0.004°
γ	90°
Cell volume	1662.19 ± 0.13 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 K
Number of distinct elements	2
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	0.1018
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for all reflections	0.1733
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1733
Goodness-of-fit parameter for all reflections included in the refinement	1.0215
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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