Information card for entry 4516949

Structure parameters

• Formula: C27 H25 Cl2 N4 O4.25 P
• Calculated formula: C27 H25 Cl2 N4 O4.25 P
• SMILES: c1(ccc(Cl)cc1)Nc1cc2nc3ccccc3[n+](c2cc1NC(C)C)c1ccc(Cl)cc1.P(=O)(O)(O)[O-].O
• Title of publication: Role of Biorelevant Dissolution Media in the Selection of Optimal Salt Forms of Oral Drugs: Maximizing the Gastrointestinal Solubility and in Vitro Activity of the Antimicrobial Molecule, Clofazimine.
• Authors of publication: Bannigan, Pauric; Durack, Edel; Madden, Conor; Lusi, Matteo; Hudson, Sarah P.
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 8969 - 8981
• a: 14.3064 ± 0.0009 Å
• b: 15.1345 ± 0.0009 Å
• c: 27.9096 ± 0.0017 Å
• α: 96.495 ± 0.002°
• β: 92.025 ± 0.002°
• γ: 110.64 ± 0.002°
• Cell volume: 5600.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1775
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No