Information card for entry 2108299

Structure parameters

• Formula: C16 H14 Cl2 N4 O
• Calculated formula: C16 H14 Cl2 N4 O
• SMILES: Oc1ccc(cc1)/C=N/N=c1[nH]ncc2ccccc12.C(Cl)Cl
• 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: 9.51859 ± 0.00016 Å
• b: 15.70955 ± 0.00019 Å
• c: 21.6869 ± 0.0003 Å
• α: 90°
• β: 98.0651 ± 0.0015°
• γ: 90°
• Cell volume: 3210.83 ± 0.08 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No