Information card for entry 7103461

Structure parameters

• Formula: C49 H28 N6 O7
• Calculated formula: C49 H28 N6 O7
• SMILES: O(c1c(Oc2ccc(cc2)C#N)c(Oc2ccc(cc2)C#N)c(Oc2ccc(cc2)C#N)c(Oc2ccc(C#N)cc2)c1Oc1ccc(C#N)cc1)c1ccc(cc1)C#N.OC
• Title of publication: Concomitant formation of two different solvates of a hexa-host from a binary mixture of solvents.
• Authors of publication: Das, Dinabandhu; Barbour, Leonard J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 41
• Pages of publication: 5110 - 5112
• a: 9.5852 ± 0.0007 Å
• b: 14.1037 ± 0.001 Å
• c: 15.5025 ± 0.0011 Å
• α: 72.741 ± 0.001°
• β: 84.113 ± 0.001°
• γ: 85.594 ± 0.001°
• Cell volume: 1988.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No