Information card for entry 7106296

Structure parameters

• Formula: C29 H30 N10 O16 S
• Calculated formula: C29 H30 N10 O16 S
• 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.S(=O)(C)C
• 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: 11.2942 ± 0.0003 Å
• b: 12.4744 ± 0.0004 Å
• c: 12.8671 ± 0.0004 Å
• α: 84.723 ± 0.002°
• β: 79.65 ± 0.003°
• γ: 88.404 ± 0.002°
• Cell volume: 1775.65 ± 0.09 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: 0.0861
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No