Information card for entry 4306866

Structure parameters

• Common name: HOLJS104
• Formula: C39.5 H54 Cl Fe N3
• Calculated formula: C39.5 H54 Cl Fe N3
• Title of publication: Quantitative Geometric Descriptions of the Belt Iron Atoms of the Iron-Molybdenum Cofactor of Nitrogenase and Synthetic Iron(II) Model Complexes
• Authors of publication: Javier Vela; Jordi Cirera; Jeremy M. Smith; Rene J. Lachicotte; Christine J. Flaschenriem; Santiago Alvarez; Patrick L. Holland
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 60 - 71
• a: 12.7967 ± 0.0017 Å
• b: 17.485 ± 0.002 Å
• c: 17.643 ± 0.002 Å
• α: 88.453 ± 0.002°
• β: 76.926 ± 0.002°
• γ: 89.798 ± 0.002°
• Cell volume: 3843.9 ± 0.8 ų
• Cell temperature: 193 ± 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: 0.1427
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No