Information card for entry 4342219

Structure parameters

• Formula: C10 H10 F6 N2 Ti
• Calculated formula: C10 H10 F6 N2 Ti
• SMILES: c1(cc[nH+]cc1)c1cc[nH+]cc1.F[Ti](F)(F)(F)([F-])[F-]
• Title of publication: On the Origin of the Differences in Structure Directing Properties of Polar Metal Oxyfluoride [MOxF6-x](2-) (x = 1, 2) Building Units.
• Authors of publication: Gautier, Romain; Gautier, Régis; Chang, Kelvin B.; Poeppelmeier, Kenneth R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1712 - 1719
• a: 7.0963 ± 0.0005 Å
• b: 11.8413 ± 0.0006 Å
• c: 13.1477 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1104.79 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 72
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No