Information card for entry 2021347

Structure parameters

• Chemical name: Butane-2,3-dione 2,3-bis{[bis(4-chloroenyl)methylidene]hydrazone}
• Formula: C30 H22 Cl4 N4
• Calculated formula: C30 H22 Cl4 N4
• SMILES: Clc1ccc(C(=N/N=C(/C(=N/N=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C)C)c2ccc(Cl)cc2)cc1
• Title of publication: Polymorphism in some new bis-hydrazone compounds
• Authors of publication: Dwivedi, Bhavna; Das, Dinabandhu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• a: 10.42 ± 0.0008 Å
• b: 12.5276 ± 0.0011 Å
• c: 11.2084 ± 0.0009 Å
• α: 90°
• β: 103.682 ± 0.003°
• γ: 90°
• Cell volume: 1421.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes