Crystallography Open Database

Information card for entry 1556813

Preview

Coordinates	1556813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 Cl4
Calculated formula	C22 H16 Cl2
SMILES	Clc1c2c(c(Cl)cc1)C1(c3c(C2(c2c1cccc2)C)cccc3)C
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	13.551 ± 0.0005 Å
b	8.0183 ± 0.0003 Å
c	14.8834 ± 0.0004 Å
α	90°
β	94.021 ± 0.003°
γ	90°
Cell volume	1613.19 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0216
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections	2.62
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
246060 (current)	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.	1556813.cif