Information card for entry 4034117

Structure parameters

• Formula: C11 H12 O2
• Calculated formula: C11 H12 O2
• Title of publication: Bulk Inclusions of Double Pyridazine Molecular Rotors in Hexagonal Tris( o-phenylene)cyclotriphosphazene.
• Authors of publication: Kaleta, Jiří; Bastien, Guillaume; Wen, Jin; Dračínský, Martin; Tortorici, Edward; Císařová, Ivana; Beale, Paul D.; Rogers, Charles T.; Michl, Josef
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 13
• Pages of publication: 8449 - 8467
• a: 15.4514 ± 0.001 Å
• b: 7.7992 ± 0.0005 Å
• c: 7.9194 ± 0.0004 Å
• α: 90°
• β: 93.005 ± 0.002°
• γ: 90°
• Cell volume: 953.04 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No