Information card for entry 4121616

Structure parameters

• Common name: 11
• Formula: C17 H28 Cl2 N2 Si Ti
• Calculated formula: C17 H28 Cl2 N2 Si Ti
• SMILES: [Ti]1234(Cl)(Cl)(N5C=CN([Si](C)(C)C)C=C5)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• Title of publication: 1,4-Bis(trimethylsilyl)-1,4-diaza-2,5-cyclohexadienes as Strong Salt-Free Reductants for Generating Low-Valent Early Transition Metals with Electron-Donating Ligands.
• Authors of publication: Saito, Teruhiko; Nishiyama, Haruka; Tanahashi, Hiromasa; Kawakita, Kento; Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 13
• Pages of publication: 5161 - 5170
• a: 8.105 ± 0.003 Å
• b: 8.507 ± 0.003 Å
• c: 14.481 ± 0.006 Å
• α: 92.565 ± 0.011°
• β: 95.849 ± 0.01°
• γ: 95.536 ± 0.01°
• Cell volume: 987.1 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.1951
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No