Information card for entry 7208693

Structure parameters

• Formula: C21 H17 Na O6
• Calculated formula: C21 H17 Na O6
• SMILES: [Na+].O=C(c1ccccc1)[O-].O=C(c1ccccc1)O.O=C(O)c1ccccc1
• Title of publication: Polymorphism in co-crystals: a metastable form of the ionic co-crystal 2 HBz·1 NaBz crystallised by flash evaporation
• Authors of publication: Butterhof, Christian; Bärwinkel, Kilian; Senker, Jürgen; Breu, Josef
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6744
• a: 5.8402 ± 0.0012 Å
• b: 14.499 ± 0.003 Å
• c: 22.136 ± 0.004 Å
• α: 90°
• β: 97.18 ± 0.03°
• γ: 90°
• Cell volume: 1859.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0723
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No