Information card for entry 1547192

Structure parameters

• Formula: C14 H10 N2 Na2 O11
• Calculated formula: C14 H4 N2 Na2 O11
• SMILES: c1(C(=O)[O-])cc(c3c4c(cc([nH]4)C(=O)[O-])C(=O)C(=O)c3n1)C(=O)O.[Na+].O.O.[Na+].O
• Title of publication: Crystal structure and characterization of pyrroloquinoline quinone disodium trihydrate
• Authors of publication: Kazuto Ikemoto; Hitoshi Sakamoto; Masahiko Nakano
• Journal of publication: Chemistry Central Journal
• Year of publication: 2012
• Journal volume: 6
• Pages of publication: 57
• a: 7.60872 ± 0.00014 Å
• b: 10.09635 ± 0.00018 Å
• c: 11.4337 ± 0.0002 Å
• α: 72.858 ± 0.005°
• β: 88.015 ± 0.007°
• γ: 82.627 ± 0.006°
• Cell volume: 832.38 ± 0.04 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No