Information card for entry 1554032

Structure parameters

• Formula: C24 H26 N O5
• Calculated formula: C24 H26 N O5
• SMILES: [N](=O)(c1ccc2c3c4c(cccc4c(OC)c2OC)c(OC)c(OC)c13)C(C)(C)C
• Title of publication: Positional Isomers of Tetramethoxypyrene-based Mono- and Biradicals.
• Authors of publication: Ravat, Prince; Baumgarten, Martin
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 43
• Pages of publication: 13649 - 13655
• a: 9.6761 ± 0.0003 Å
• b: 10.502 ± 0.0004 Å
• c: 10.8995 ± 0.0004 Å
• α: 76.6369 ± 0.0019°
• β: 80.4476 ± 0.0018°
• γ: 76.735 ± 0.002°
• Cell volume: 1041.37 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0662
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0552
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No