Information card for entry 7240200

Structure parameters

• Formula: C40 H39 Cl2 F6 N6 O8.5
• Calculated formula: C40 H39 Cl2 F6 N6 O8.5
• Title of publication: Invitation to Submit: The Cambridge Structural Database " A peculiar dehydration and solid-solid phase transition of the active pharmaceutical ingredient AZD9898 based on in situ single crystal-to-single crystal transformations "
• Authors of publication: Pettersen, Anna; Putra, Okky Dwichandra; Light, Mark E.; Namatame, Yukiko
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 9.0757 ± 0.0003 Å
• b: 11.0502 ± 0.0004 Å
• c: 11.7199 ± 0.0005 Å
• α: 103.378 ± 0.003°
• β: 105.493 ± 0.003°
• γ: 104.407 ± 0.003°
• Cell volume: 1039.69 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No