Information card for entry 2108051

Structure parameters

• Formula: C20 H23 N3 O10 S2
• Calculated formula: C20.0004 H23.0012 N3 O10 S2.0002
• 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: 14.563 ± 0.005 Å
• b: 6.748 ± 0.002 Å
• c: 23.299 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2289.6 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No