Information card for entry 2021346

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: 6.0349 ± 0.0002 Å
• b: 7.3474 ± 0.0002 Å
• c: 16.6718 ± 0.0005 Å
• α: 93.255 ± 0.001°
• β: 98.722 ± 0.001°
• γ: 104.473 ± 0.001°
• Cell volume: 704.03 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes