Information card for entry 7110928

Structure parameters

• Formula: C30 H24 N2 O12
• Calculated formula: C30 H16 N2 O12
• SMILES: N1(c2c(C(=O)O)cccc2C)C(=O)c2c(C1=O)cc1C(=O)N(c3c(cccc3C)C(=O)O)C(=O)c1c2.OC(C)O.OC(O)C
• Title of publication: Synthesis and structural characterization of adaptable shape-persistent building blocks
• Authors of publication: Degenhardt III, Charles; Shortell, David Brian; Adams, Richard D.; Shimizu, Ken D.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 11
• Pages of publication: 929
• a: 8.403 ± 0.002 Å
• b: 11.995 ± 0.003 Å
• c: 7.787 ± 0.002 Å
• α: 98.41 ± 0.02°
• β: 95.26 ± 0.02°
• γ: 109.72 ± 0.02°
• Cell volume: 722.5 ± 0.3 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 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: 0.1047
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections: 3.447
• Goodness-of-fit parameter for all reflections included in the refinement: 3.447
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No