Information card for entry 2019066

Structure parameters

• Common name: Thiamine pyrophosphate trihydrate
• Chemical name: 3-[(4-Amino-2-methylpyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl hydrogen pyrophosphate trihydrate
• Formula: C12 H24 N4 O10 P2 S
• Calculated formula: C12 H24 N4 O10 P2 S
• SMILES: s1c[n+](c(c1CCOP(=O)(OP(=O)(O)[O-])[O-])C)Cc1c[nH+]c(nc1N)C.O.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: 8.3776 ± 0.0012 Å
• b: 9.2397 ± 0.0013 Å
• c: 14.208 ± 0.002 Å
• α: 87.896 ± 0.011°
• β: 74.324 ± 0.013°
• γ: 75.559 ± 0.011°
• Cell volume: 1024.9 ± 0.3 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: 0.0481
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes