Crystallography Open Database

Information card for entry 2108297

Preview

Coordinates	2108297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 I N4
Calculated formula	C15 H11 I N4
SMILES	Ic1ccc(cc1)/C=N/N=c1[nH]ncc2ccccc12
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	15.0197 ± 0.0004 Å
b	15.0197 ± 0.0004 Å
c	12.8791 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2905.41 ± 0.17 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	80
Hermann-Mauguin space group symbol	I 41
Hall space group symbol	I 4bw
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	2108297.cif