Information card for entry 7046618

Structure parameters

• Formula: C58 H80 Cl2 N2 O4 Ti
• Calculated formula: C56 H77 Cl2 N O4 Ti
• 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: 17.2312 ± 0.0016 Å
• b: 12.162 ± 0.0008 Å
• c: 27.103 ± 0.002 Å
• α: 90°
• β: 101.229 ± 0.009°
• γ: 90°
• Cell volume: 5571.1 ± 0.8 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: A 1 2 1
• Hall space group symbol: A 2y
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No