Information card for entry 2006744

Structure parameters

• Chemical name: 11S,12S-trans-N,N'-dicyclohexyl-9,10-dihydro-9,10-ethanoanthracene- 11,12-dicarboxamide.cyclohexylamine.dimethylformamide. hydrogen chloride (1:1:1:1)
• Formula: C39 H57 Cl N4 O3
• Calculated formula: C39 H57 Cl N4 O3
• SMILES: O=C(NC1CCCCC1)[C@H]1C2c3ccccc3C(c3ccccc23)[C@@H]1C(=O)NC1CCCCC1.[NH3+]C1CCCCC1.O=CN(C)C.[Cl-]
• Title of publication: Solid Inclusion Compounds of Chiral Roof-Shaped Diamide Hosts
• Authors of publication: Helmle, Olga Formerly Olga Gallardo.; Csöregh, Ingeborg; Hens, Thomas; Weber, Edwin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1892 - 1895
• a: 14.341 ± 0.001 Å
• b: 15.206 ± 0.001 Å
• c: 17.716 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3863.3 ± 0.6 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.167
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for all reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.69
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No