Information card for entry 4509872

Structure parameters

• Formula: C48 H72 Ca Cl2 N20 O12
• Calculated formula: C48 H72 Ca Cl2 N20 O12
• SMILES: c1(ccncc1)NC(=O)NCCN(CCNC(=O)Nc1ccncc1)CCNC(=O)Nc1ccncc1.[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Cl-].C(CNC(=O)Nc1ccncc1)N(CCNC(=O)Nc1ccncc1)CCNC(=O)Nc1ccncc1.[Cl-]
• 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: 13.241 ± 0.002 Å
• b: 13.241 ± 0.002 Å
• c: 31.07 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4717.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No