Information card for entry 7046620

Structure parameters

• Formula: C112.5 H148.75 Cl N7.25 O9 Ti2
• Calculated formula: C108.5 H141.25 Cl N5.25 O9 Ti2
• Title of publication: Synthesis, crystal structure, and cytotoxicity studies of titanacalix[4 and 8]arene complexes.
• Authors of publication: Miller-Shakesby, David M; Nigam, Shubhanchi; Hughes, David L.; Lopez-Estelles, Enrique; Elsegood, Mark R. J.; Cawthorne, Christopher J.; Archibald, Stephen J.; Redshaw, Carl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 27
• Pages of publication: 8992 - 8999
• a: 26.816 ± 0.002 Å
• b: 13.2305 ± 0.0009 Å
• c: 32.648 ± 0.003 Å
• α: 90°
• β: 104.48 ± 0.003°
• γ: 90°
• Cell volume: 11215.2 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1868
• Residual factor for significantly intense reflections: 0.1222
• Weighted residual factors for significantly intense reflections: 0.2325
• Weighted residual factors for all reflections included in the refinement: 0.2753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No