Information card for entry 4345609

Structure parameters

• Formula: C144 H128 Fe4 N32 Nb2
• Calculated formula: C144 H128 Fe4 N32 Nb2
• SMILES: C(#N)[Nb]123(C#N)(C#N)(C#N)C#[N][Fe]45([n]6c7c(c(c(c6)C)C)ccc6c(C)c(C)c[n]4c76)([N]#C[Nb](C#N)(C#N)(C#N)(C#N)(C#[N][Fe]46([N]#C2)([n]2c7c(c(c(c2)C)C)ccc2c(C)c(C)c[n]4c72)[n]2c4c(c(c(c2)C)C)ccc2c(C)c(C)c[n]6c42)(C#[N][Fe]24([N]#C3)([n]3c6c(c(c(c3)C)C)ccc3c(C)c(C)c[n]2c63)[n]2c3c(c(c(c2)C)C)ccc2c(C)c(C)c[n]4c32)C#[N][Fe]23([N]#C1)([n]1c4c(c(c(c1)C)C)ccc1c(C)c(C)c[n]2c41)[n]1c2c(c(c(c1)C)C)ccc1c(C)c(C)c[n]3c21)[n]1c2c(c(c(c1)C)C)ccc1c(C)c(C)c[n]5c21
• Title of publication: A Family of Octahedral Magnetic Molecules Based on [Nb(IV)(CN)8](4).
• Authors of publication: Arczyński, Mirosław; Rams, Michał; Stanek, Jan; Fitta, Magdalena; Sieklucka, Barbara; Dunbar, Kim R.; Pinkowicz, Dawid
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 4021 - 4027
• a: 22.9169 ± 0.0001 Å
• b: 22.9169 ± 0.0001 Å
• c: 62.7877 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 32975.1 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No