Crystallography Open Database

Information card for entry 1513062

Preview

Coordinates	1513062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 Cl2 N3 O2
Calculated formula	C14 H15 Cl2 N3 O2
SMILES	Clc1ccc(CNN(=O)=O)cc1.Clc1ccc(CN)cc1
Title of publication	Heptachloroepoxides - theoretical versus experimental study of the embedded samples in the matrixes of organic crystals
Authors of publication	Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Journal of Inclusion Phenomena and Macrocyclic Chemistry
Year of publication	2013
Journal volume	76
Pages of publication	415
a	4.8102 ± 0.0019 Å
b	5.795 ± 0.002 Å
c	13.462 ± 0.005 Å
α	84.048 ± 0.011°
β	87.302 ± 0.012°
γ	83.256 ± 0.012°
Cell volume	370.4 ± 0.2 Å³
Cell temperature	199 ± 2 K
Ambient diffraction temperature	199 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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