Information card for entry 4509869

Structure parameters

• Formula: C24 H30 Cl N10 Na O6
• Calculated formula: C24 H30 Cl N10 Na O6
• SMILES: C(Nc1ccncc1)(=O)NCCN(CCNC(=O)Nc1ccncc1)CCNC(=O)Nc1ccncc1.O.[Cl-].[Na+].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: 17.832 ± 0.004 Å
• b: 17.832 ± 0.004 Å
• c: 17.832 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5670 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No