Information card for entry 7103462

Structure parameters

• Formula: C50 H27 N7 O6
• Calculated formula: C50 H27 N7 O6
• SMILES: O(c1c(Oc2ccc(cc2)C#N)c(Oc2ccc(cc2)C#N)c(Oc2ccc(cc2)C#N)c(Oc2ccc(cc2)C#N)c1Oc1ccc(cc1)C#N)c1ccc(C#N)cc1.CC#N
• 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: 26.101 ± 0.007 Å
• b: 11.662 ± 0.003 Å
• c: 27 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8218 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1482
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No