Information card for entry 4112021

Structure parameters

• Formula: C28 H22 N2 Ti
• Calculated formula: C28 H22 N2 Ti
• SMILES: [Ti]123456789([n]%10c%11ccccc%11ccc%10c%10[n]1c1c(cc%10)cccc1)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Dehydroaromatization of Quinoxalines: One-Step Syntheses of Trinuclear 1,6,7,12,13,18-Hexaazatrinaphthylene Titanium Complexes
• Authors of publication: Ingmar M. Piglosiewicz; Ruediger Beckhaus; Wolfgang Saak; Detlev Haase
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 14190 - 14191
• a: 16.5801 ± 0.0007 Å
• b: 15.5185 ± 0.0006 Å
• c: 7.8465 ± 0.0003 Å
• α: 90°
• β: 92.691 ± 0.005°
• γ: 90°
• Cell volume: 2016.66 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No