Information card for entry 2005877

Structure parameters

• Common name: 4,6,8-Trimethylazulene-Picric Acid
• Formula: C19 H17 N3 O7
• Calculated formula: C19 H17 N3 O7
• SMILES: Oc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.c1ccc2c(cc(cc(c12)C)C)C
• Title of publication: The Donor‒Acceptor Complex between 4,6,8-Trimethylazulene and Picric Acid
• Authors of publication: Näther, C.; Arad, C.; Bock, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 76 - 79
• a: 14.996 ± 0.002 Å
• b: 9.8324 ± 0.0012 Å
• c: 13.461 ± 0.002 Å
• α: 90°
• β: 116.609 ± 0.006°
• γ: 90°
• Cell volume: 1774.6 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections: 0.1334
• Weighted residual factors for significantly intense reflections: 0.1203
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No