Information card for entry 7108612

Structure parameters

• Common name: \2
• Formula: C35 H46 N4 O9
• Calculated formula: C35 H46 N4 O9
• SMILES: O=C([O-])c1c(O)c(c2ccccc2c1)Cc1c(O)c(cc2ccccc12)C(=O)[O-].O.O.O.[NH+]12CCN(CC1)CC2.[NH+]12CCN(CC1)CC2
• Title of publication: Interconversion between different stoichiometric forms of a three-component crystal via liquid-assisted grinding
• Authors of publication: Leigh Loots; Helene Wahl; Leandi van der Westhuizen; Delia A. Haynes; Tanya le Roex
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11507
• a: 13.8658 ± 0.0004 Å
• b: 9.0624 ± 0.0003 Å
• c: 26.4347 ± 0.0009 Å
• α: 90°
• β: 95.548 ± 0.002°
• γ: 90°
• Cell volume: 3306.16 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No