Information card for entry 7246778

Structure parameters

• Formula: C7 H15 O6.5
• Calculated formula: C7 H15 O6.5
• Title of publication: One-bond ¹³C-¹³C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state ¹³C NMR and X-ray crystallography.
• Authors of publication: Tetrault, Timothy; Meredith, Reagan J.; Yoon, Mi-Kyung; Canizares, Christopher; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 23
• Pages of publication: 16048 - 16059
• a: 7.3472 ± 0.0002 Å
• b: 7.3472 ± 0.0002 Å
• c: 34.1458 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1843.24 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No