Information card for entry 7048703

Structure parameters

• Formula: C69 H52 Cl3 N7 O7 Ti en lv so t
• Calculated formula: C69 H52 Cl3 N7 O7 Ti
• Title of publication: A robust Ti(iv)-based mesogen constructed around a TiO₄N₂ core.
• Authors of publication: Barloy, L.; Heinrich, B.; Douce, L.; Henry, M.; Scarpi-Luttenauer, M; Kyritsakas, N.; Mobian, P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 6
• Pages of publication: 1960 - 1963
• a: 23.6828 ± 0.0012 Å
• b: 31.4643 ± 0.0016 Å
• c: 18.0577 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13455.9 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 10
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1576
• Residual factor for significantly intense reflections: 0.1013
• Weighted residual factors for significantly intense reflections: 0.3011
• Weighted residual factors for all reflections included in the refinement: 0.3424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No