Information card for entry 7251951

Structure parameters

• Chemical name: D,L-tagatose
• Formula: C6 H12 O6
• Calculated formula: C6 H12 O6
• Title of publication: Complete structural and electronic comparison of chiral and racemic ketohexoses: hydrogen-bond network topology and interaction strength distribution
• Authors of publication: Takashita, Tomoko; Takata, Ryunosuke; Aoe, Mizuki; Takeshita, Kei; Ishii, Tomohiko
• Journal of publication: CrystEngComm
• Year of publication: 2026
• Journal volume: 28
• Journal issue: 21
• Pages of publication: 3387 - 3395
• a: 8.1134 ± 0.0001 Å
• b: 9.4936 ± 0.0002 Å
• c: 10.4731 ± 0.0002 Å
• α: 90°
• β: 103.067 ± 0.007°
• γ: 90°
• Cell volume: 785.81 ± 0.03 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No