Information card for entry 4510681

Structure parameters

• Formula: C69 H78 Cu4 N8 Na8 O50.4 S4
• Calculated formula: C68.6 H70 Cu4 N8 Na8 O50.4 S4
• SMILES: [Cu]123N(c4ccc(S(=O)(=O)c5ccc(N6[Cu]7(N(c8ccc(S(=O)(=O)c9ccc(N%10C(=O)C(=O)O[Cu]%11%10N(c%10ccc(S(=O)(=O)c%12ccc(N%13[Cu]%14(N(c%15ccc(S(=O)(=O)c%16ccc(N2C(=O)C(=O)O3)cc%16)cc%15)C(=O)C(=O)O%14)(OC(=O)C%13=O)[OH2])cc%12)cc%10)C(=O)C(=O)O%11)cc9)cc8)C(=O)C(=O)O7)(OC(=O)C6=O)[OH2])cc5)cc4)C(=O)C(=O)O1.[Na+].[Na+].[Na+].[Na+].OC.OC.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].OC.OC.O.O.O.O.O.O
• Title of publication: An Angular Bis-Oxamate Tecton for the Construction of Heterobimetallic Coordination Polymers
• Authors of publication: Allão Cassaro, Rafael A.; Ciattini, Samuele; Soriano, Stephane; Amorim, Hélio S.; Speziali, Nivaldo L.; Andruh, Marius; Vaz, Maria G. F.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2711
• a: 14.962 ± 0.004 Å
• b: 22.172 ± 0.004 Å
• c: 14.887 ± 0.002 Å
• α: 90°
• β: 117.59 ± 0.03°
• γ: 90°
• Cell volume: 4377 ± 1.9 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• 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: 0.1578
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No