Information card for entry 7243353

Structure parameters

• Formula: C31 H28 Cl N5 O
• Calculated formula: C31 H28 Cl N5 O
• Title of publication: Cocrystal hydrate of Bandrowski's base and clotrimazole: a prospective ingredient for hair dye formulations
• Authors of publication: Dhir, Abhimanew; Rajkumar, Madhu; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 32
• Pages of publication: 5421 - 5424
• a: 8.695 ± 0.009 Å
• b: 11.849 ± 0.013 Å
• c: 13.515 ± 0.014 Å
• α: 71.182 ± 0.011°
• β: 88.994 ± 0.011°
• γ: 80.25 ± 0.011°
• Cell volume: 1298 ± 2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2314
• Residual factor for significantly intense reflections: 0.1016
• Weighted residual factors for significantly intense reflections: 0.2055
• Weighted residual factors for all reflections included in the refinement: 0.2649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No