Information card for entry 8105982

Structure parameters

• Chemical name: 4-(pyren-1-yl)butyl-3-nitrobenzoate
• Formula: C27 H21 N O4
• Calculated formula: C27 H21 N O4
• SMILES: N(=O)(=O)c1cccc(c1)C(=O)OCCCCc1ccc2ccc3cccc4ccc1c2c34
• Title of publication: The crystal structure of 4-(pyren-1-yl)butyl-3-nitrobenzoate, C27H21NO4
• Authors of publication: Barrientos, Claudio; Barahona, Patricia; Guevara, Juan Luis; Squella, J. Arturo; Moris, Silvana
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 6
• Pages of publication: 1213 - 1214
• a: 8.1182 ± 0.0005 Å
• b: 9.0097 ± 0.0005 Å
• c: 14.8013 ± 0.001 Å
• α: 72.603 ± 0.002°
• β: 82.642 ± 0.002°
• γ: 79.351 ± 0.003°
• Cell volume: 1012.22 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No