Crystallography Open Database

Information card for entry 1556824

Preview

Structure parameters

Formula	C20 H14
Calculated formula	C20 H14
SMILES	C12c3ccccc3C(c3c1cccc3)c1c2cccc1
Title of publication	Yes, one can obtain better quality structures from routine X-ray data collection.
Authors of publication	Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof
Journal of publication	IUCrJ
Year of publication	2016
Journal volume	3
Journal issue	Pt 1
Pages of publication	61 - 70
a	8.0798 ± 0.0003 Å
b	8.1645 ± 0.0003 Å
c	20.3778 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1344.27 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.97 K
Number of distinct elements	2
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0252
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections	2.62
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556824.cif
246060	2019-12-26	cif/ Adding structures of 1556808, 1556809, 1556810, 1556811, 1556812, 1556813, 1556814, 1556815, 1556816, 1556817, 1556818, 1556819, 1556820, 1556821, 1556822, 1556823, 1556824, 1556825, 1556826, 1556827, 1556828 via cif-deposit CGI script.	1556824.cif