Information card for entry 4509877

Structure parameters

• Formula: C49 H68 N20 Na2 O14
• Calculated formula: C49 H68 N20 Na2 O14
• SMILES: [Na+].[Na+].O=C(NCCN(CCNC(=O)Nc1ccncc1)CCNC(=O)Nc1ccncc1)Nc1ccncc1.O.O.O=C(NCCN(CCNC(=O)Nc1ccncc1)CCNC(=O)Nc1ccncc1)Nc1ccncc1.O.O.C(=O)([O-])[O-]
• Title of publication: Chloride Encapsulation by a Tripodal Tris(4-pyridylurea) Ligand and Effects of Countercations on the Secondary Coordination Sphere
• Authors of publication: Zhang, Rui; Zhao, Yanxia; Wang, Jiamin; Ji, Liguo; Yang, Xiao-Juan; Wu, Biao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 544
• a: 11.948 ± 0.004 Å
• b: 12.066 ± 0.004 Å
• c: 12.125 ± 0.004 Å
• α: 65.2 ± 0.004°
• β: 72.767 ± 0.004°
• γ: 69.079 ± 0.004°
• Cell volume: 1459.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1433
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No