Information card for entry 7227183

Structure parameters

• Formula: C74 H106 Cl2 Cu4 N12 O42
• Calculated formula: C74 H106 Cl2 Cu4 N12 O42
• SMILES: C(=O)(CC1CC(=O)O[Cu]2([n]3c(c4[n]2cccc4)cccc3)([OH2])OC(=O)CC(CC(=O)O[Cu]23([n]4ccccc4c4[n]2cccc4)[n]2ccccc2c2[n]3cccc2)CC(=O)O[Cu]2([n]3c(c4[n]2cccc4)cccc3)(OC(=O)C1)[OH2])O[Cu]12([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1.[O-]Cl(=O)(=O)=O.O.O.O.O.O.O.O.O.O.O.[O-]Cl(=O)(=O)=O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Tailor-made copper(ii) coordination polymers based on the C3 symmetric methanetriacetate as a ligand
• Authors of publication: Martínez-Benito, Carla; Pasán, Jorge; Martín, Tomás; Lago, Ana B.; Julve, Miguel; Ruiz-Pérez, Catalina
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 376
• a: 13.1193 ± 0.0005 Å
• b: 14.2591 ± 0.0006 Å
• c: 14.4095 ± 0.0005 Å
• α: 60.4 ± 0.004°
• β: 86.909 ± 0.003°
• γ: 83.559 ± 0.003°
• Cell volume: 2328.99 ± 0.18 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No