Information card for entry 7213792

Structure parameters

• Formula: C68 H72 N8 Ni4 O16
• Calculated formula: C68 H72 N8 Ni4 O16
• SMILES: c12c(OC)cccc2C=[N]2[Ni]34(O1)([OH2])[O]1(Cc5c2cccc5)[Ni]256([N](=Cc7c(c(ccc7)OC)O2)c2ccccc2C[O]35[Ni]235(Oc7c(cccc7OC)C=[N]2c2ccccc2C[O]43[Ni]231(Oc1c(cccc1OC)C=[N]2c1ccccc1C[O]653)[OH2])[OH2])[OH2].N#CC.N#CC.N#CC.N#CC
• 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: 24.03 ± 0.003 Å
• b: 24.03 ± 0.003 Å
• c: 15.0512 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8691.2 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No