Information card for entry 2108052

Structure parameters

• Formula: C20 H24 N2 O11 S3
• Calculated formula: C20 H24 N2 O11 S3
• SMILES: [nH]1c(cc2C(=O)C(=O)c3nc(cc(c3c12)C(=O)O)C(=O)O)C(=O)O.S(C)(C)=O.S(C)(C)=O.S(C)(C)=O
• Title of publication: Synthesis and crystal structure of pyrroloquinoline quinol (PQQH~2~) and pyrroloquinoline quinone (PQQ)
• Authors of publication: Ikemoto, Kazuto; Mori, Shigeki; Mukai, Kazuo
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 489 - 497
• a: 6.901 ± 0.005 Å
• b: 12.371 ± 0.008 Å
• c: 28.674 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2448 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes