Information card for entry 4501982

Structure parameters

• Formula: C12 H14 O6
• Calculated formula: C12 H14 O6
• SMILES: C(=O)([C@@H](C)Oc1cccc(c1)O[C@@H](C(=O)O)C)O.C(=O)([C@H](C)Oc1cccc(c1)O[C@H](C(=O)O)C)O
• Title of publication: A Racemic Conglomerate Nipped in the Bud: A Molecular View of Enantiomer Cross-Inhibition of Conglomerate Nucleation at a Surface
• Authors of publication: Robin, Abel; Iavicoli, Patrizia; Wurst, Klaus; Dyer, Matthew S.; Haq, Sam; Amabilino, David B.; Raval, Rasmita
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 4516
• a: 11.0676 ± 0.0004 Å
• b: 20.5981 ± 0.0009 Å
• c: 5.1963 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1184.61 ± 0.08 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 3
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No