Crystallography Open Database

Information card for entry 1556809

Preview

Coordinates	1556809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 Cl2 N2
Calculated formula	C12 H14 Cl2 N2
SMILES	[Cl-].[Cl-].[NH3+]c1ccc(cc1)c1ccc([NH3+])cc1
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	6.5705 ± 0.0011 Å
b	7.6756 ± 0.0014 Å
c	12.6098 ± 0.0018 Å
α	85.165 ± 0.013°
β	76.785 ± 0.013°
γ	73.868 ± 0.016°
Cell volume	594.58 ± 0.18 Å³
Cell temperature	373 ± 2 K
Ambient diffraction temperature	373.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0194
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections	2.62
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	1556809.cif