Information card for entry 2209285

Structure parameters

• Chemical name: 1-(Methoxymethyl)pyrene
• Formula: C18 H14 O
• Calculated formula: C18 H14 O
• SMILES: O(Cc1ccc2ccc3cccc4ccc1c2c34)C
• Title of publication: 1-(Methoxymethyl)pyrene
• Authors of publication: Weber, Edwin; Gruber, Tobias; Seichter, Wilhelm
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2569 - o2570
• a: 4.722 ± 0.001 Å
• b: 20.087 ± 0.004 Å
• c: 12.824 ± 0.003 Å
• α: 90°
• β: 91.13 ± 0.03°
• γ: 90°
• Cell volume: 1216.1 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes