Information card for entry 2102043

Structure parameters

• Common name: b-cyclodextrin + 1,12-dodecanedioic acid complex
• Chemical name: cyclomaltoheptaose + 1,12-dodecanedioic acid inclusion complex
• Formula: C97.03 H209.44 O96.69
• Calculated formula: C97.02 H157.07 O96.7
• Title of publication: Structure of the inclusion complex of β-cyclodextrin with 1,12-dodecanedioic acid using synchrotron radiation data; a detailed dimeric β-cyclodextrin structure
• Authors of publication: Makedonopoulou, Stella; Mavridis, Irene M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 322 - 331
• a: 18.22 ± 0.003 Å
• b: 15.488 ± 0.003 Å
• c: 15.409 ± 0.003 Å
• α: 102.903 ± 0.006°
• β: 113.122 ± 0.005°
• γ: 99.708 ± 0.005°
• Cell volume: 3735.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.2478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes