Information card for entry 4321000

Structure parameters

• Common name: 98051
• Formula: C50 H62 Cl2 Fe2 N12 O10
• Calculated formula: C50 H62 Cl2 Fe2 N12 O10
• SMILES: C1c2cccc(C)[n]2[Fe]234([N]1(Cc1[n]2c(ccc1)C)Cc1[n]3c(ccc1)C)[OH][Fe]123([N](Cc5cccc(C)[n]15)(Cc1[n]2c(ccc1)C)Cc1[n]3c(ccc1)C)[OH]4.N#CC.N#CC.[O-]Cl(=O)(=O)=O.N#CC.N#CC.[O-]Cl(=O)(=O)=O
• Title of publication: Model for the Cofactor Formation Reaction of E. Coli Ribonucleotide Reductase. From a Diiron(II) Precursor to an FeIIIFeIV Species via a Peroxo Intermediate
• Authors of publication: Vicki L. MacMurdo; Hui Zheng; Lawrence Que
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2254 - 2255
• a: 11.5338 ± 0.0002 Å
• b: 11.6035 ± 0.0002 Å
• c: 12.0914 ± 0.0001 Å
• α: 112.663 ± 0.001°
• β: 107.952 ± 0.001°
• γ: 96.141 ± 0.001°
• Cell volume: 1372.8 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections: 0.1113
• Weighted residual factors for significantly intense reflections: 0.1027
• Goodness-of-fit parameter for all reflections: 1.029
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No