Information card for entry 7715131

Structure parameters

• Formula: C50 H71 K N4 O6 Ti3
• Calculated formula: C50 H71 K N4 O6 Ti3
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]162345N2[Ti]34578([c]9([c]7([c]5([c]4([c]39C)C)C)C)C)[NH]1[K]134579([N]6[Ti]6%10%11%122([c]2([c]6([c]%10([c]%11([c]%122C)C)C)C)C)[NH]81)[O]1CC[O]3CC[O]4c2c(cccc2)[O]5CC[O]7CC[O]9c2c1cccc2)C)C)C)C
• Title of publication: Studies on the chemical reduction of polynuclear titanium(IV) nitrido complexes.
• Authors of publication: Caballo, Jorge; Calvo-Molina, Adrián; Claramonte, Sergio; Greño, Maider; Pérez-Redondo, Adrián; Yélamos, Carlos
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 4844 - 4855
• a: 18.2079 ± 0.0014 Å
• b: 12.3893 ± 0.0017 Å
• c: 22.664 ± 0.002 Å
• α: 90°
• β: 102.425 ± 0.006°
• γ: 90°
• Cell volume: 4992.9 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1168
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No