Information card for entry 7111691

Structure parameters

• Formula: C115 H139 Mo2 N25 Ni3 O15
• Calculated formula: C115 H96 Mo2 N25 Ni3 O15
• SMILES: [Mo]12(C#[N][Ni]34([N]#C[Mo](C#[N][Ni]56([N]#C2)([n]2cc(c(c7ccc8c(c(c[n]5c8c27)C)C)C)C)[n]2cc(c(c5ccc7c(c(c[n]6c7c25)C)C)C)C)(C#[N][Ni]25([N]#C1)([n]1cc(c(c6ccc7c(c(c[n]2c7c16)C)C)C)C)[n]1cc(c(c2ccc6c(c(c[n]5c6c12)C)C)C)C)(C#N)(C#N)C#N)([n]1cc(c(c2ccc5c(c(c[n]3c5c12)C)C)C)C)[n]1cc(c(c2ccc3c(c(c[n]4c3c12)C)C)C)C)(C#N)(C#N)C#N.O.OC.OC.C(#N)C.OC.OC.O.CO.O.O.O.O.O.O.O.O
• Title of publication: Trigonal bipyramidal magnetic molecules based on [MoIII(CN)6]3−
• Authors of publication: Wang, Xin-Yi; Hilfiger, Matthew G.; Prosvirin, Andrey; Dunbar, Kim R.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 4484 - 4486
• a: 19.394 ± 0.002 Å
• b: 25.236 ± 0.003 Å
• c: 24.423 ± 0.003 Å
• α: 90°
• β: 98.144 ± 0.002°
• γ: 90°
• Cell volume: 11833 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.1779
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.2758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No