Information card for entry 7701440

Structure parameters

• Formula: C21 H10 O6
• Calculated formula: C21 H10 O6
• Title of publication: Dioxygen Reactivity of Iron(II)-Gentisate/1,4-Dihydroxy-2-naphthoate Complexes of N4 Ligands: Oxidative Coupling of 1,4-Dihydroxy-2-naphthoate
• Authors of publication: Paine, Tapan Kanti; Rahaman, Rubina; Munshi, Sandip; Banerjee, Sridhar; Chakraborty, Biswarup; Bhunia, Sarmistha
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 4.7327 ± 0.0017 Å
• b: 22.284 ± 0.008 Å
• c: 14.047 ± 0.005 Å
• α: 90°
• β: 99.381 ± 0.012°
• γ: 90°
• Cell volume: 1461.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1428
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2661
• Weighted residual factors for all reflections included in the refinement: 0.2939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.487
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No