Information card for entry 4302069

Structure parameters

• Chemical name: BS-3-44-2A 4-[(pyrazol-1-yl)methyl]PhCONH2, mu4-(AcO)Cu CH3CN
• Formula: C34 H40 Cu2 N8 O10
• Calculated formula: C34 H40 Cu2 N8 O10
• SMILES: c1(ccc(cc1)Cn1ccc[n]1[Cu]1234[O]=C(C)O[Cu]1([n]1cccn1Cc1ccc(cc1)C(=O)N)([O]=C(C)O2)(OC(C)=[O]4)[O]=C(C)O3)C(=O)N.C(#N)C.C(#N)C
• Title of publication: Establishing Amide...Amide Reliability and Synthon Transferability in the Supramolecular Assembly of Metal-Containing One-Dimensional Architectures
• Authors of publication: Christer B. Aakeröy; Benjamin M. T. Scott; Michelle M. Smith; Joaquin F. Urbina; John Desper
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4052 - 4061
• a: 7.5896 ± 0.0005 Å
• b: 10.099 ± 0.0007 Å
• c: 13.3959 ± 0.0008 Å
• α: 68.531 ± 0.004°
• β: 82.31 ± 0.003°
• γ: 72.114 ± 0.003°
• Cell volume: 909.07 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No