Information card for entry 7227160

Structure parameters

• Formula: C26 H31 Cl2 N5 O4
• Calculated formula: C26 H31 Cl2 N5 O4
• Title of publication: Rationalization of the formation and stability of bosutinib solvated forms
• Authors of publication: Tieger, Eszter; Kiss, Violetta; Pokol, György; Finta, Zoltán; Rohlíček, Jan; Skořepová, Eliška; Dušek, Michal
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 48
• Pages of publication: 9260
• a: 12.3231 ± 0.001 Å
• b: 13.9721 ± 0.001 Å
• c: 30.2678 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5211.5 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9177
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No