Information card for entry 7046619

Structure parameters

• Formula: C114.62 H146.35 Cl2.69 N12 O11.96 Si1.31 Ti4
• Calculated formula: C114.616 H144.848 Cl2.692 N12 O11.962 Si1.308 Ti4
• 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: 31.7283 ± 0.0003 Å
• b: 14.26944 ± 0.00014 Å
• c: 28.7967 ± 0.0003 Å
• α: 90°
• β: 111.214 ± 0.0012°
• γ: 90°
• Cell volume: 12154.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No