Information card for entry 1571377

Structure parameters

• Formula: C18 H26 Cu N4 O4
• Calculated formula: C18 H26 Cu N4 O4
• SMILES: c1(C)cc(C)[n]([nH]1)[Cu]12(OC(=[O]1)/C=C/C)([n]1c(cc(C)[nH]1)C)OC(=[O]2)/C=C/C
• Title of publication: Energetic Features of H-Bonded and π-Stacked Assemblies in Pyrazole-Based Coordination Compounds of Mn(II) and Cu(II): Experimental and Theoretical Studies
• Authors of publication: Boro, Mridul; Baishya, Trishnajyoti; Frontera, Antonio; Barceló-Oliver, Miquel; Bhattacharyya, Manjit K.
• Journal of publication: Crystals
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 318
• a: 15.6899 ± 0.0005 Å
• b: 10.7161 ± 0.0003 Å
• c: 11.3062 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1900.96 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No