Information card for entry 7102366

Structure parameters

• Formula: C40 H28 Mn N2 O6
• Calculated formula: C40 H28 Mn N2 O6
• SMILES: C12=C(Oc3c(C1=[O][Mn]1([n]4ccccc4)(O2)([n]2ccccc2)OC2C(=[O]1)c1ccccc1OC=2c1ccccc1)cccc3)c1ccccc1
• Title of publication: Manganese and iron flavonolates as flavonol 2,4-dioxygenase mimics.
• Authors of publication: Kaizer, József; Baráth, Gábor; Pap, József; Speier, Gábor; Giorgi, Michel; Réglier, Marius
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 48
• Pages of publication: 5235 - 5237
• a: 8.31 ± 0.0006 Å
• b: 10.095 ± 0.0006 Å
• c: 11.167 ± 0.0005 Å
• α: 113.361 ± 0.004°
• β: 97.542 ± 0.004°
• γ: 106.255 ± 0.004°
• Cell volume: 793.82 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No