Information card for entry 2108297

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 ų
• 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 Fobs: No