Information card for entry 7230057

Structure parameters

• Formula: C45 H44 Cl N7 Ni2 O14
• Calculated formula: C45 H44 Cl N7 Ni2 O14
• SMILES: [Ni]1234([O]5[Ni]6([O]=C7C([N]6=Cc6c5cccc6)=C(N(N7c5ccccc5)C)C)([O]=C(O1)c1ccc(cc1)N(=O)=O)([OH2])[O]4c1ccccc1C=[N]2C1C(=[O]3)N(N(C=1C)C)c1ccccc1)[OH]CC.Cl(=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: 13.663 ± 0.0008 Å
• b: 14.4902 ± 0.0008 Å
• c: 15.6628 ± 0.0008 Å
• α: 70.842 ± 0.005°
• β: 67.379 ± 0.005°
• γ: 68.614 ± 0.005°
• Cell volume: 2600.8 ± 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: 0.1176
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No