Information card for entry 4121614

Structure parameters

• Common name: 6
• Formula: C48 H46 Cl2 N2 Ti2
• Calculated formula: C48 H46 Cl2 N2 Ti2
• SMILES: c1cc(c2cc[n](cc2)[Ti]23456789([cH]%10[cH]2[cH]3[cH]4[cH]5%10)([cH]2[cH]6[cH]7[cH]8[cH]92)Cl)cc[n]1[Ti]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)Cl.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 9.096 ± 0.003 Å
• b: 9.365 ± 0.003 Å
• c: 12.93 ± 0.003 Å
• α: 91.548 ± 0.008°
• β: 94.438 ± 0.005°
• γ: 113.836 ± 0.013°
• Cell volume: 1002.4 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No