Information card for entry 7230051

Structure parameters

• Formula: C42 H41 Co N9 O4
• Calculated formula: C42 H41 Co N9 O4
• SMILES: [Co]1234(Oc5c(C=[N]4C4C(=[O]1)N(N(C=4C)C)c1ccccc1)cccc5)[O]=C1N(N(C(=C1[N]3=Cc1c(O2)cccc1)C)C)c1ccccc1.N#CC.N#CC.N#CC
• 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: 13.8963 ± 0.0003 Å
• b: 13.7996 ± 0.0003 Å
• c: 20.7755 ± 0.0005 Å
• α: 90°
• β: 107.426 ± 0.002°
• γ: 90°
• Cell volume: 3801.13 ± 0.15 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: 0.0536
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No