Information card for entry 2102570

Structure parameters

• Chemical name: 6,6'-diamino-α,α'-trehalose dihydrate
• Formula: C12 H28 N2 O11
• Calculated formula: C12 H28 N2 O11
• Title of publication: Supramolecular structures of substituted α,α'-trehalose derivatives
• Authors of publication: Baddeley, Thomas C.; Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: 461 - 471
• a: 8.6093 ± 0.0002 Å
• b: 8.6093 ± 0.0002 Å
• c: 22.1566 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1642.25 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No