Information card for entry 4307314

Structure parameters

• Formula: C108 H96 Cr2 N24 Ni3
• Calculated formula: C108 H96 Cr2 N24 Ni3
• SMILES: [Ni]123([N]#C[Cr]4(C#[N][Ni]56([N]#C[Cr](C#[N]1)(C#[N][Ni]17([N]#C4)([n]4c8c9[n]1cc(c(c9ccc8c(c(c4)C)C)C)C)[n]1c4c8[n]7cc(c(c8ccc4c(c(c1)C)C)C)C)(C#N)(C#N)C#N)([n]1c4c7[n]5cc(c(c7ccc4c(c(c1)C)C)C)C)[n]1c4c5[n]6cc(c(c5ccc4c(c(c1)C)C)C)C)(C#N)(C#N)C#N)([n]1c4c5[n]2cc(c(c5ccc4c(c(c1)C)C)C)C)[n]1c2c4[n]3cc(c(c4ccc2c(c(c1)C)C)C)C
• Title of publication: Systematic Investigation of Trigonal-Bipyramidal Cyanide-Bridged Clusters of the First-Row Transition Metals
• Authors of publication: Mikhail Shatruk; Kristen E. Chambers; Andrey V. Prosvirin; Kim R. Dunbar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 5155 - 5165
• a: 19.498 ± 0.014 Å
• b: 25.12 ± 0.02 Å
• c: 24.674 ± 0.019 Å
• α: 90°
• β: 98.17 ± 0.03°
• γ: 90°
• Cell volume: 11962 ± 16 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.146
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No