Information card for entry 1556344

Structure parameters

• Formula: C108 H253 Br7 Co6 O75 Ti27
• Calculated formula: C107.94 H244.86 Br7 Co6 O75 Ti27
• Title of publication: Encapsulation of a ‘naked’ Br− anion in a polyoxotitanate host
• Authors of publication: Lv, Yaokang; Willkomm, Janina; Steiner, Alexander; Gan, Lihua; Reisner, Erwin; Wright, Dominic S.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 2470
• a: 23.8831 ± 0.0004 Å
• b: 20.6857 ± 0.0003 Å
• c: 20.2699 ± 0.0003 Å
• α: 90°
• β: 92.546 ± 0.001°
• γ: 90°
• Cell volume: 10004.2 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.1064
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.2382
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No