Information card for entry 4024978

Structure parameters

• Chemical name: 3,6-Bis(3,3,3-triphenylpropynyl)pyridazine
• Formula: C47 H33 Cl3 N2
• Calculated formula: C47 H33 Cl3 N2
• SMILES: c1c(C#CC(c2ccccc2)(c2ccccc2)c2ccccc2)nnc(c1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl
• 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: 14.4478 ± 0.0003 Å
• b: 18.0104 ± 0.0003 Å
• c: 14.8609 ± 0.0004 Å
• α: 90°
• β: 100.879 ± 0.001°
• γ: 90°
• Cell volume: 3797.47 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.133
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No