Information card for entry 7715078

Structure parameters

• Formula: C6 H6 O3
• Calculated formula: C6 H6 O3
• SMILES: O1C=CC(=O)C(O)=C1C
• Title of publication: Molybdenum-maltolate as a molybdopterin mimic for bioinspired oxidation reaction.
• Authors of publication: Pawar, Swapnil S.; Ketkar, Rohit N.; Gaware, Pranav B.; Jagushte, Kaustubh U.; Dhawne, Divyani; Save, Shreyada N.; Sharma, Shilpy; Periyasamy, Ganga; Chimthanawala, Niyamat; Sathaye, Sadhana; Joshi, Shreerang V.; Sadhukhan, Nabanita
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 5770 - 5774
• a: 6.9493 ± 0.0004 Å
• b: 7.1414 ± 0.0004 Å
• c: 30.2196 ± 0.0013 Å
• α: 85.419 ± 0.004°
• β: 86.684 ± 0.004°
• γ: 70.931 ± 0.005°
• Cell volume: 1412.1 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.0907
• Weighted residual factors for significantly intense reflections: 0.2389
• Weighted residual factors for all reflections included in the refinement: 0.3199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No