Information card for entry 7004091

Structure parameters

• Common name: (mu-oxo)-bis-(S)-histidine-bis-(2,2'-bipyrydyl)diiron(iii) diperchlorate.tetrahydrate
• Chemical name: (mu-oxo)-bis-(S)-histidine-bis-(2,2'-bipyrydyl)diiron(III) diperchlorate.tetrahydrate
• Formula: C32 H40 Cl2 Fe2 N10 O17
• Calculated formula: C32 H32 Cl2 Fe2 N10 O17
• SMILES: [Fe]123(O[Fe]456(OC(=O)[C@@H]([NH2]6)Cc6[n]5c[nH]c6)[n]5ccccc5c5[n]4cccc5)(OC(=O)[C@@H]([NH2]3)Cc3[n]2c[nH]c3)[n]2ccccc2c2[n]1cccc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O
• Title of publication: Double-strand DNA cleavage from photodecarboxylation of (μ-oxo)diiron(iii) l-histidine complex in visible light
• Authors of publication: Roy, Mithun; Bhowmick, Tuhin; Ramakumar, Suryanarayanarao; Nethaji, Munirathinam; Chakravarty, Akhil R.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 27
• Pages of publication: 3542 - 3545
• a: 18.265 ± 0.003 Å
• b: 12.584 ± 0.002 Å
• c: 19.116 ± 0.003 Å
• α: 90°
• β: 102.399 ± 0.004°
• γ: 90°
• Cell volume: 4291.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1849
• Residual factor for significantly intense reflections: 0.1218
• Weighted residual factors for significantly intense reflections: 0.2509
• Weighted residual factors for all reflections included in the refinement: 0.2928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No