Information card for entry 4507366

Structure parameters

• Formula: C41 H79 N5 O15
• Calculated formula: C41 H79 N5 O15
• SMILES: c1(cc(cc(c1)C(=O)[O-])C(=O)[O-])C(=O)[O-].c1(cc(cc(c1)C(=O)O)C(=O)[O-])C(=O)[O-].C(C)(C)(C)[NH3+].C(C)(C)(C)[NH3+].C(C)(C)(C)[NH3+].C(C)(C)(C)[NH3+].C(C)(C)(C)[NH3+].CO.CO.CO
• Title of publication: A Rare Case of Polymorphism in a Three-Component Co-Crystal System, with Each Polymorph Having Ten Independent Molecules in the Asymmetric Unit
• Authors of publication: Yan, Yuncheng; Hughes, Colan E.; Kariuki, Benson M.; Harris, Kenneth D. M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 27
• a: 10.3251 ± 0.0003 Å
• b: 15.459 ± 0.0004 Å
• c: 17.7519 ± 0.0005 Å
• α: 69.964 ± 0.002°
• β: 86.592 ± 0.002°
• γ: 78.556 ± 0.002°
• Cell volume: 2608.96 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No