Information card for entry 7230055

Structure parameters

• Formula: C86 H90 Cl2 N14 Ni4 O21
• Calculated formula: C86 H90 Cl2 N14 Ni4 O21
• SMILES: [Ni]12345[O]=C(C(C)(C)C)O[Ni]6789[O]%10%11[Ni]%12%13([O]=C(C(C)(C)C)O[Ni]%14%15%11([O]17c1c(C=[N]6C7=C(N(N(C7=[O]9)c7ccccc7)C)C)cccc1)[O]2%13c1c(C=[N]%14C2C(=[O]%15)N(N(C=2C)C)c2ccccc2)cccc1)([O]38c1c(cccc1)C=[N]4C1C(=[O]5)N(N(C=1C)C)c1ccccc1)[O]=C1N(N(C(=C1[N]%12=Cc1c%10cccc1)C)C)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.N#CC.C(#N)C
• 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: 14.8923 ± 0.0004 Å
• b: 17.0968 ± 0.0007 Å
• c: 17.3958 ± 0.0006 Å
• α: 87.743 ± 0.003°
• β: 85.594 ± 0.002°
• γ: 79.606 ± 0.003°
• Cell volume: 4342.1 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No