Information card for entry 2019065

Structure parameters

• Common name: thiamine pyrophosphate dihydrate
• Chemical name: 3-[(4-Amino-2-methylpyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl hydrogen pyrophosphate dihydrate
• Formula: C12 H22 N4 O9 P2 S
• Calculated formula: C12 H22 N4 O9 P2 S
• SMILES: s1c[n+](c(c1CCOP(=O)(OP(=O)(O)[O-])[O-])C)Cc1c[nH+]c(nc1N)C.O.O
• Title of publication: Two hydrate pseudopolymorphs of thiamine pyrophosphate: a dihydrate and a trihydrate
• Authors of publication: Li, Shu-Qiang; Hu, Ning-Hai
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: 794 - 797
• a: 7.8778 ± 0.0012 Å
• b: 11.2134 ± 0.0014 Å
• c: 11.7613 ± 0.0014 Å
• α: 69.368 ± 0.012°
• β: 73.893 ± 0.012°
• γ: 89.07 ± 0.011°
• Cell volume: 930.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes