Information card for entry 2018057

Structure parameters

• Chemical name: di-μ-iodido-1:1'κ^4^<i>I</i>-bis[tri-μ~3~-imido-1:2:3κ^3^<i>N</i>; 1:2:4κ^3^<i>N</i>;1:3:4κ^3^<i>N</i>-μ~3~-nitrido-2:3:4κ^3^<i>N</i>- tris[2,3,4(η^5^)-pentamethylcyclopentadienyl](pyridine-1κ<i>N</i>)- <i>tetrahedro</i>-potassiumtrititanium(IV)]
• Formula: C70 H106 I2 K2 N10 Ti6
• Calculated formula: C70 H106 I2 K2 N10 Ti6
• SMILES: [I-].[K]12([n]3ccccc3)[NH]3[Ti]45678(N9[Ti]3%10%11%12%13([c]3([c]%10([c]%11([c]%12([c]3%13C)C)C)C)C)[NH]1[Ti]13%10%119([c]9([c]1([c]3([c]%10([c]9%11C)C)C)C)C)[NH]26)[c]1([c]7([c]8([c]4([c]51C)C)C)C)C
• Title of publication: A new double-cube nitride complex containing titanium and potassium
• Authors of publication: Martín, Avelino; Mena, Miguel; Pérez-Redondo, Adrián; Yélamos, Carlos
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m157 - m159
• a: 11.298 ± 0.002 Å
• b: 11.346 ± 0.002 Å
• c: 18.391 ± 0.003 Å
• α: 101.66 ± 0.01°
• β: 93.46 ± 0.01°
• γ: 115.55 ± 0.01°
• Cell volume: 2053.8 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes