Information card for entry 7102645

Structure parameters

• Formula: C78.5 H86 B4 N8 O12
• Calculated formula: C78.497 H86 B4 N8 O12
• Title of publication: A new method for the synthesis of boronate macrocycles
• Authors of publication: N.Christinat; R.Scopelliti; K.Severin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 10
• Pages of publication: 1158 - 1159
• a: 26.3143 ± 0.0018 Å
• b: 28.029 ± 0.002 Å
• c: 20.2248 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14917.2 ± 1.7 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No