Information card for entry 7230052

Structure parameters

• Formula: C42 H41 N9 Ni O4
• Calculated formula: C42 H41 N9 Ni O4
• SMILES: [Ni]1234([O]=C5N(N(C(=C5[N]4=Cc4c(O2)cccc4)C)C)c2ccccc2)[O]=C2N(N(C(=C2[N]3=Cc2c(O1)cccc2)C)C)c1ccccc1.C(#N)C.C(#N)C.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: 13.915 ± 0.0002 Å
• b: 13.7467 ± 0.0002 Å
• c: 20.8267 ± 0.0004 Å
• α: 90°
• β: 107.393 ± 0.0019°
• γ: 90°
• Cell volume: 3801.7 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No