Information card for entry 2231929

Structure parameters

• Chemical name: Tris(1,10-phenanthroline-5,6-dione-κ^2^<i>N</i>,<i>N</i>')zinc bis(perchlorate) acetonitrile monosolvate
• Formula: C38 H21 Cl2 N7 O14 Zn
• Calculated formula: C38 H21 Cl2 N7 O14 Zn
• SMILES: [Zn]123([n]4cccc5c4c4c(C(=O)C5=O)ccc[n]14)([n]1cccc4c1c1c(C(=O)C4=O)ccc[n]21)[n]1cccc2c1c1c(C(=O)C2=O)ccc[n]31.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(#N)C
• Title of publication: Tris(1,10-phenanthroline-5,6-dione-κ^2^<i>N</i>,<i>N</i>')zinc bis(perchlorate) acetonitrile monosolvate
• Authors of publication: Zhao, Jing; Zhang, Heng; Zhang, Zhaozhi; Zhao, Haiyan; Zhu, Guoyi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: m1422 - m1423
• a: 13.446 ± 0.006 Å
• b: 14.125 ± 0.006 Å
• c: 20.483 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3890 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1233
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes