Information card for entry 4024977

Structure parameters

• Chemical name: 3,6-Bis(3,3,3-triphenylpropynyl)pyridazine
• Formula: C46 H32 N2
• Calculated formula: C46 H32 N2
• SMILES: c1c(C#CC(c2ccccc2)(c2ccccc2)c2ccccc2)nnc(c1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Characterization, and Rotational Dynamics of Crystalline Molecular Compasses with N-Heterocyclic Rotators
• Authors of publication: Braulio Rodriguez-Molina; Ma. Eugenia Ochoa; Norberto Farfán; Rosa Santillan; Miguel A. García-Garibay
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8554 - 8565
• a: 9.0114 ± 0.0001 Å
• b: 15.1195 ± 0.0002 Å
• c: 24.9752 ± 0.0005 Å
• α: 90°
• β: 95.069 ± 0.001°
• γ: 90°
• Cell volume: 3389.51 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1403
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No