Information card for entry 7230050

Structure parameters

• Formula: C23 H27 Cu N3 O5
• Calculated formula: C23 H27 Cu N3 O5
• SMILES: [Cu]12(Oc3ccccc3C=[N]2C2=C(N(N(C2=[O]1)c1ccccc1)C)C)OC(=O)C(C)(C)C.O
• Title of publication: Polynuclear ampyrone based 3d coordination clusters
• Authors of publication: Sampani, Stavroula I.; Loukopoulos, Edward; Azam, Mohammad; Griffiths, Kieran; Abdul-Sada, Alaa; Tizzard, Graham; Coles, Simon; Escuer, Albert; Tsipis, Athanassios; Kostakis, George E.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 10
• Pages of publication: 1411
• a: 6.8165 ± 0.0003 Å
• b: 12.1809 ± 0.0006 Å
• c: 13.8681 ± 0.0005 Å
• α: 97.444 ± 0.003°
• β: 98.421 ± 0.003°
• γ: 102.838 ± 0.004°
• Cell volume: 1094.8 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.076
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No