Information card for entry 7213796

Structure parameters

• Formula: C72 H74 N4 Ni4 O16
• Calculated formula: C72 H74 N4 Ni4 O16
• SMILES: c1(ccccc1)/C=C1\C[O]23[Ni]45([N]1=Cc1cccc(c1O4)OC)([O]14C[C@H](Cc6ccccc6)[N]6=Cc7cccc(c7O[Ni]716([O]1(C[C@H](Cc6ccccc6)[N]6=Cc8cccc(c8O[Ni]2416OC)OC)[Ni]123([N](=Cc3cccc(c3O1)OC)[C@@H](C[O]572)Cc1ccccc1)OC)OC)OC)OC.c1(ccccc1)/C=C1\C[O]23[Ni]45([N]1=Cc1cccc(c1O4)OC)([O]14C[C@@H](Cc6ccccc6)[N]6=Cc7cccc(c7O[Ni]716([O]1(C[C@@H](Cc6ccccc6)[N]6=Cc8cccc(c8O[Ni]2416OC)OC)[Ni]123([N](=Cc3cccc(c3O1)OC)[C@H](C[O]572)Cc1ccccc1)OC)OC)OC)OC
• 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: 14.8226 ± 0.0012 Å
• b: 15.9005 ± 0.0013 Å
• c: 17.7741 ± 0.0014 Å
• α: 85.655 ± 0.002°
• β: 66.279 ± 0.001°
• γ: 72.521 ± 0.002°
• Cell volume: 3653.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1314
• Residual factor for significantly intense reflections: 0.1272
• Weighted residual factors for significantly intense reflections: 0.2762
• Weighted residual factors for all reflections included in the refinement: 0.2784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No