Information card for entry 7113436

Structure parameters

• Formula: C70.25 H94.5 Ba Cl2.5 O9 Ti0.5
• Calculated formula: C71.25 H80.5 Ba Cl1.5 O9 Ti0.5
• Title of publication: 2:1 Ba/Ti(iv) Heterobimetallic complex based on two calix[6]arenes
• Authors of publication: Petrella, Antonella J.; Roberts, Nicholas K.; Craig, Donald C.; Raston, Colin L.; Lamb, Robert N.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 18
• Pages of publication: 2288 - 2289
• a: 14.674 ± 0.003 Å
• b: 14.36 ± 0.003 Å
• c: 33.624 ± 0.007 Å
• α: 90°
• β: 99.936 ± 0.004°
• γ: 90°
• Cell volume: 6979 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 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 significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104779
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No