Information card for entry 2235952

Structure parameters

• Chemical name: Tetramethyl anthracene-2,3,6,7-tetracarboxylate– tetramethyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetracarboxylate (1/1)
• Formula: C44 H34 O18
• Calculated formula: C44 H34 O18
• SMILES: COC(=O)c1cc2C(=O)c3cc(C(=O)OC)c(cc3C(=O)c2cc1C(=O)OC)C(=O)OC.COC(=O)c1cc2cc3cc(C(=O)OC)c(cc3cc2cc1C(=O)OC)C(=O)OC
• Title of publication: Tetramethyl anthracene-2,3,6,7-tetracarboxylate–tetramethyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetracarboxylate (1/1)
• Authors of publication: Drake, Brenton L.; Morris, J. Larry; McLaughlin, Mark L.; Fronczek, Frank R.; Watkins, Steven F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2540 - o2541
• a: 8.211 ± 0.0003 Å
• b: 9.5965 ± 0.0003 Å
• c: 12.0886 ± 0.0005 Å
• α: 86.281 ± 0.002°
• β: 81.514 ± 0.002°
• γ: 81.705 ± 0.002°
• Cell volume: 931.33 ± 0.06 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Cell measurement pressure: 101.3 kPa
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes