Information card for entry 4306867

Structure parameters

• Common name: HOLJS18
• Formula: C42 H68 Cl Fe N3
• Calculated formula: C42 H68 Cl Fe N3
• SMILES: [Fe]1(Cl)(N(c2c(C(C)C)cccc2C(C)C)C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C(C)(C)C)C(C)(C)C)[N]#CC.C(CC)CC
• 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: 12.8392 ± 0.0007 Å
• b: 18.2881 ± 0.001 Å
• c: 19.5619 ± 0.0011 Å
• α: 113.493 ± 0.001°
• β: 97.623 ± 0.001°
• γ: 92.43 ± 0.001°
• Cell volume: 4152.3 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1449
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No