Information card for entry 1512997

Structure parameters

• Formula: C36 H44 Br4 Ni4 O16
• Calculated formula: C36 H44 Br4 Ni4 O16
• SMILES: [Ni]123([O]=Cc4c(O1)ccc(Br)c4)([O]1([Ni]45(Oc6c(C=[O]4)cc(Br)cc6)([O]2([Ni]24([O]=Cc6c(O2)ccc(Br)c6)([O]3([Ni]21([O]=Cc1c(O2)ccc(Br)c1)([O]54C)[OH]C)C)[OH]C)C)[OH]C)C)[OH]C
• Title of publication: A family of cubane cobalt and nickel clusters: Syntheses, structures and magnetic properties
• Authors of publication: Shu-Hua Zhang; Yi Dong Zhang; Hua Hong Zou; Jing Jing Guo; He Ping Li; You Song; Hong Liang
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 396
• Pages of publication: 119 - 125
• a: 18.601 ± 0.003 Å
• b: 17.417 ± 0.002 Å
• c: 14.613 ± 0.002 Å
• α: 90°
• β: 90.711 ± 0.002°
• γ: 90°
• Cell volume: 4733.9 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3643
• Residual factor for significantly intense reflections: 0.163
• Weighted residual factors for significantly intense reflections: 0.2848
• Weighted residual factors for all reflections included in the refinement: 0.3798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No