Information card for entry 2100414

Structure parameters

• Formula: C42 H28
• Calculated formula: C42 H28
• SMILES: c1ccc(cc1)c1c2ccccc2c(c2c1c(c1ccccc1)c1ccccc1c2c1ccccc1)c1ccccc1
• Title of publication: Low-temperature structure of rubrene single crystals grown by vapor transport
• Authors of publication: Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: 330 - 334
• a: 26.838 ± 0.004 Å
• b: 7.181 ± 0.001 Å
• c: 14.332 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2762.1 ± 0.7 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 2
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No