Information card for entry 4346066

Structure parameters

• Formula: C20 H19 N4 O6 Ru
• Calculated formula: C20 H19 N4 O6 Ru
• SMILES: [Ru]123(Oc4nc(=O)[nH]c5c4[n]1c1ccccc1n5)(OC(=CC(=[O]2)C)C)[O]=C(C)C=C(O3)C
• Title of publication: Revelation of varying bonding motif of alloxazine, a flavin analogue, in selected ruthenium(II/III) frameworks.
• Authors of publication: Mondal, Prasenjit; Ray, Ritwika; Das, Ankita; Lahiri, Goutam Kumar
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 3012 - 3021
• a: 7.506 ± 0.003 Å
• b: 10.903 ± 0.004 Å
• c: 13.563 ± 0.005 Å
• α: 68.519 ± 0.013°
• β: 76.49 ± 0.017°
• γ: 75.877 ± 0.016°
• Cell volume: 988.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No