Information card for entry 2228643

Structure parameters

• Chemical name: (5<i>SR</i>,10<i>SR</i>,15<i>SR</i>)-Trimethyl 5<i>H</i>,10<i>H</i>,15<i>H</i>- diindeno[1,2-<i>a</i>:1',2'-<i>c</i>]fluorene-5,10,15-tricarboxylate 0.167-hydrate
• Formula: C33 H24.33 O6.17
• Calculated formula: C33 H24.334 O6.167
• SMILES: c1ccc2c3c4[C@H](c5ccccc5c4c4[C@H](c5ccccc5c4c3[C@H](c2c1)C(=O)OC)C(=O)OC)C(=O)OC.O.c1ccc2c3c4[C@@H](c5ccccc5c4c4[C@@H](c5ccccc5c4c3[C@@H](c2c1)C(=O)OC)C(=O)OC)C(=O)OC.O
• Title of publication: (5<i>SR</i>,10<i>SR</i>,15<i>SR</i>)-Trimethyl 5<i>H</i>,10<i>H</i>,15<i>H</i>-diindeno[1,2-<i>a</i>:1',2'-<i>c</i>]fluorene-5,10,15-tricarboxylate 0.167-hydrate
• Authors of publication: Menard, Melissa C.; Fronczek, Frank R.; Watkins, Steven F.; Dhar, Raj K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o1 - o2
• a: 11.8527 ± 0.0003 Å
• b: 17.3848 ± 0.0005 Å
• c: 12.6466 ± 0.0003 Å
• α: 90°
• β: 96.857 ± 0.002°
• γ: 90°
• Cell volume: 2587.28 ± 0.12 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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 significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes