Information card for entry 7230053

Structure parameters

• Formula: C64 H64 Cl Cu2 N7 O13
• Calculated formula: C64 H64 Cl Cu2 N7 O13
• SMILES: [Cu]12(Oc3ccccc3C=[N]2C2C(=[O]1)N(N(C=2C)C)c1ccccc1)OC(=O)c1cccc2ccccc12.[Cu]12(Oc3ccccc3C=[N]2C2C(=[O]1)N(N(C=2C)C)c1ccccc1)OC(=O)c1cccc2ccccc12.[NH+](CC)(CC)CC.Cl(=O)(=O)(=O)[O-].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: 13.4231 ± 0.0004 Å
• b: 30.1689 ± 0.0009 Å
• c: 14.2158 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5756.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No