Information card for entry 2206160

Structure parameters

• Chemical name: [N,N'-Diphenylureato(2-)][phthalocyaninato(2-)]titanium(IV)
• Formula: C45 H26 N10 O Ti
• Calculated formula: C45 H26 N10 O Ti
• SMILES: C12=NC3c4ccccc4C4=NC5=c6ccccc6=C6N=C7c8ccccc8C8N=C(c9c1cccc9)N2[Ti]1(N(c2ccccc2)C(=O)N1c1ccccc1)([N]7=8)(N56)[N]=34
• Title of publication: [<i>N</i>,<i>N</i>'-Diphenylureato(2{-})][phthalocyaninato(2{-})]titanium(IV)
• Authors of publication: Darwish, Wael; Harms, Klaus; Sundermeyer, Jörg
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: m1280 - m1282
• a: 11.8342 ± 0.001 Å
• b: 26.0933 ± 0.0019 Å
• c: 12.4701 ± 0.0011 Å
• α: 90°
• β: 116.845 ± 0.006°
• γ: 90°
• Cell volume: 3435.7 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes