Crystallography Open Database

Information card for entry 1556816

Preview

Coordinates	1556816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H24 Cl2 N2 O2
Calculated formula	C14 H24 Cl2 N2 O2
SMILES	[Cl-].[Cl-].[OH2][H][OH2].N(c1cccc2cccc([NH+](C)C)c12)(C)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	10.085 ± 0.001 Å
b	9.811 ± 0.001 Å
c	17.915 ± 0.001 Å
α	90°
β	101.639 ± 0.001°
γ	90°
Cell volume	1736.1 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
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	0.0245
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections	2.62
Goodness-of-fit parameter for all reflections included in the refinement	1.289
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.	1556816.cif