Information card for entry 4034114

Structure parameters

• Formula: C18 H22 N4
• Calculated formula: C18 H22 N4
• SMILES: C(#Cc1ccc(C(C)(C)C)nn1)c1ccc(C(C)(C)C)nn1
• 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: 5.8515 ± 0.0002 Å
• b: 8.3931 ± 0.0003 Å
• c: 16.8969 ± 0.0006 Å
• α: 90°
• β: 93.307 ± 0.001°
• γ: 90°
• Cell volume: 828.46 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No