Information card for entry 4507329

Structure parameters

• Formula: C37 H41 Cl2 N8 O6
• Calculated formula: C37 H41 Cl2 N8 O6
• Title of publication: Evidence of Weak Halogen Bonding: New Insights on Itraconazole and its Succinic Acid Cocrystal
• Authors of publication: Nonappa,; Lahtinen, Manu; Kolehmainen, Erkki; Haarala, Jorma; Shevchenko, Anna
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 346
• a: 30.181 ± 0.003 Å
• b: 5.714 ± 0.0006 Å
• c: 21.6818 ± 0.0018 Å
• α: 90°
• β: 105.111 ± 0.01°
• γ: 90°
• Cell volume: 3609.8 ± 0.6 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 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: 0.0752
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No