Information card for entry 4028276

Structure parameters

• Formula: C122 H94 O2
• Calculated formula: C122 H94 O2
• Title of publication: Synthesis, Rotational Dynamics, and Photophysical Characterization of a Crystalline Linearly Conjugated Phenyleneethynylene Molecular Dirotor
• Authors of publication: Melissa Hughs; Miguel Jimenez; Saeed Khan; Miguel A. Garcia-Garibay
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5293 - 5302
• a: 10.562 ± 0.002 Å
• b: 12.19 ± 0.002 Å
• c: 18.671 ± 0.004 Å
• α: 95.819 ± 0.002°
• β: 105.13 ± 0.002°
• γ: 103.746 ± 0.003°
• Cell volume: 2219.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No