Information card for entry 7106298

Structure parameters

• Formula: C46 H67 F N12 O16
• Calculated formula: C46 H67 F N12 O16
• 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.[N+](CCCC)(CCCC)(CCCC)CCCC.N(C)(C)C=O.[F-]
• 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: 10.0759 ± 0.0003 Å
• b: 16.7929 ± 0.0006 Å
• c: 16.8986 ± 0.0005 Å
• α: 79.197 ± 0.002°
• β: 78.461 ± 0.003°
• γ: 89.753 ± 0.002°
• Cell volume: 2750.23 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1917
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No