Information card for entry 7121410

Structure parameters

• Formula: C42 H48 N6
• Calculated formula: C42 H48 N6
• Title of publication: A thermo-responsive structural switch and colossal anisotropic thermal expansion in a chiral organic solid.
• Authors of publication: Janiak, Agnieszka; Esterhuysen, Catharine; Barbour, Leonard J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 30
• Pages of publication: 3727 - 3730
• a: 34.6765 ± 0.0008 Å
• b: 5.3631 ± 0.0002 Å
• c: 22.8467 ± 0.0005 Å
• α: 90°
• β: 112.324 ± 0.001°
• γ: 90°
• Cell volume: 3930.43 ± 0.19 ų
• Cell temperature: 400 ± 2 K
• Ambient diffraction temperature: 400 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No