Crystallography Open Database

Information card for entry 2108296

Preview

Coordinates	2108296.cif
Original IUCr paper	HTML

Structure parameters

Formula	C13 H10 I N3 O
Calculated formula	C13 H10 I N3 O
SMILES	Ic1ccc(cc1)/C=N/NC(=O)c1ccncc1
Title of publication	Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane
Authors of publication	Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	6
a	10.0223 ± 0.0009 Å
b	11.1984 ± 0.0003 Å
c	12.4505 ± 0.001 Å
α	109.836 ± 0.006°
β	101.25 ± 0.007°
γ	97.494 ± 0.006°
Cell volume	1259.58 ± 0.17 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
212031 (current)	2018-11-17	cif/ Adding structures of 2108296, 2108297, 2108298, 2108299, 2108300 via cif-deposit CGI script.	2108296.cif