Information card for entry 4516547

Structure parameters

• Formula: C62 H94 N2 O8
• Calculated formula: C62 H94 N2 O8
• SMILES: c1(c(cc2c(c1)C1(C)c3c(C2(C)c2cc(c(cc12)O)O)cccc3)O)O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(=O)(c1ccc(C(=O)[O-])cc1)[O-].C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Anion and Cation Effects on Anion-Templated Assembly of Tetrahydroxytriptycene
• Authors of publication: White, Nicholas G.; MacLachlan, Mark J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 5629
• a: 8.36 ± 0.003 Å
• b: 41.236 ± 0.013 Å
• c: 18.139 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6253 ± 4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections: 0.1213
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9785
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No