Information card for entry 1552773

Structure parameters

• Formula: C10 H8 Ca Cu O11
• Calculated formula: C10 H8 Ca Cu O11
• SMILES: [Cu](OC(=O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-])(OC(=O)c1cc(C(=O)[O-])c(cc1C(=O)[O-])C(=O)O[Cu]([OH2])([OH2])[OH2])([OH2])([OH2])[OH2].[Ca+2].[Ca+2]
• Title of publication: Crystal Structure of Catena-((μ₈-benzene-1,2,4,5-tetracarboxylato)-triaqua-calcium(II)-copper(II))
• Authors of publication: MENG, Gaoxiang; LI, Qiang; YANG, Yongming
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2019
• Journal volume: 35
• Journal issue: 0
• Pages of publication: 49
• a: 14.1365 ± 0.0013 Å
• b: 13.2077 ± 0.0012 Å
• c: 8.8865 ± 0.0008 Å
• α: 90°
• β: 126.365 ± 0.003°
• γ: 90°
• Cell volume: 1336.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.084
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No