Information card for entry 7213793

Structure parameters

• Formula: C56 H40 N8 Ni4 O20
• Calculated formula: C56 H40 N8 Ni4 O20
• SMILES: [Ni]1234([O]56[Ni]78([O]91[Ni]1%10(Oc%11c(C=[N]1c1c(cccc1)C9)cc(N(=O)=O)cc%11)([O]2([Ni]125([OH2])Oc5ccc(cc5C=[N]1c1c(cccc1)C[O]8%102)N(=O)=O)Cc1c([N]4=Cc2cc(N(=O)=O)ccc2O3)cccc1)[OH2])(Oc1c(cc(N(=O)=O)cc1)C=[N]7c1c(cccc1)C6)[OH2])[OH2]
• Title of publication: Polynuclear coordination compounds: a magnetostructural study of ferromagnetically coupled Ni4O4 cubane core motif
• Authors of publication: Karmakar, Sibasree; Khanra, Sumit
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 2371
• a: 23.871 ± 0.0019 Å
• b: 15.5094 ± 0.0013 Å
• c: 19.9409 ± 0.0019 Å
• α: 90°
• β: 107.492 ± 0.005°
• γ: 90°
• Cell volume: 7041.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No