Information card for entry 4507359

Structure parameters

• Formula: C71 H100 N22 O21
• Calculated formula: C71 H100 N22 O21
• SMILES: C(CNC(=O)Nc1ccc(cc1)N(=O)=O)N(CCNC(=O)Nc1ccc(N(=O)=O)cc1)CCNC(=O)Nc1ccc(cc1)N(=O)=O.C(=O)([O-])[O-].C(C)[N+](CC)(CC)CC.C(CNC(=O)Nc1ccc(cc1)N(=O)=O)N(CCNC(=O)Nc1ccc(N(=O)=O)cc1)CCNC(=O)Nc1ccc(cc1)N(=O)=O.C(C)[N+](CC)(CC)CC
• Title of publication: Positional Isomeric Effect in Nitrophenyl Functionalized Tripodal Urea Receptors toward Binding and Encapsulation of Anions
• Authors of publication: Chutia, Romen; Dey, Sandeep Kumar; Das, Gopal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 883
• a: 22.683 ± 0.0007 Å
• b: 21.3607 ± 0.0005 Å
• c: 17.894 ± 0.0008 Å
• α: 90°
• β: 105.138 ± 0.003°
• γ: 90°
• Cell volume: 8369.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No