Information card for entry 7106299

Structure parameters

• Formula: C55 H84 F N11 O18
• Calculated formula: C55 H84 F N11 O18
• SMILES: N(CCNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)(CCNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)CCNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O.[F-].[N+](CCCC)(CCCC)(CCCC)CCCC.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: A selective fluoride encapsulated neutral tripodal receptor capsule: solvatochromism and solvatomorphism
• Authors of publication: Sandeep Kumar Dey Gopal Das
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4983
• a: 10.0221 ± 0.0009 Å
• b: 33.279 ± 0.003 Å
• c: 19.4872 ± 0.0016 Å
• α: 90°
• β: 90.12 ± 0.02°
• γ: 90°
• Cell volume: 6499.5 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.2386
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No