Information card for entry 8106588

Structure parameters

• Chemical name: 1,2,3,4,5-pentamethyl-1,3-cyclopentadiene
• Formula: C10 H16
• Calculated formula: C10 H16
• SMILES: C1(=C(C(=C(C1C)C)C)C)C
• Title of publication: Crystal structure of 1,2,3,4,5-pentamethyl-1,3-cyclopentadiene, C10H16
• Authors of publication: Benda, Christian; Klein, Wilhelm; Fässler, Thomas F.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 511 - 512
• a: 4.4804 ± 0.0006 Å
• b: 11.7784 ± 0.0012 Å
• c: 16.7613 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 884.53 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 2
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.674
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No