Information card for entry 4504484

Structure parameters

• Formula: C54 H46 O6
• Calculated formula: C54 H46 O6
• SMILES: c1(C#CC(c2cc(ccc2)OC)(c2cc(ccc2)OC)c2cc(OC)ccc2)ccc(cc1)C#CC(c1cc(OC)ccc1)(c1cc(OC)ccc1)c1cc(OC)ccc1
• Title of publication: Crystal Phases and Phase Transitions in a Highly Polymorphogenic Solid-State Molecular Gyroscope withmeta-Methoxytrityl Frames
• Authors of publication: Nuñez, Jose E.; Khuong, Tinh-Alfredo V.; Campos, Luis M.; Farfán, Norberto; Dang, Hung; Karlen, Steven D.; Garcia-Garibay, Miguel A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 866
• a: 11.834 ± 0.002 Å
• b: 11.931 ± 0.002 Å
• c: 15.764 ± 0.003 Å
• α: 90°
• β: 105.39 ± 0.003°
• γ: 90°
• Cell volume: 2145.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No