Information card for entry 4347529

Structure parameters

• Formula: C14 H6 Ca Cu N2 O8
• Calculated formula: C14 H6 Ca Cu N2 O8
• SMILES: C1(=O)c2ccc(c[n]2[Cu]2(O1)[n]1c(C(=O)O2)ccc(c1)C(=O)[O-])C(=O)[O-].[Ca+2]
• Title of publication: Heterometallic Metal-Organic Frameworks That Catalyze Two Different Reactions Sequentially.
• Authors of publication: Saha, Debraj; Hazra, Dipak K.; Maity, Tanmoy; Koner, Subratanath
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 5729 - 5731
• a: 4.9149 ± 0.0006 Å
• b: 15.297 ± 0.002 Å
• c: 9.5706 ± 0.0012 Å
• α: 90°
• β: 103.361 ± 0.003°
• γ: 90°
• Cell volume: 700.07 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No