Information card for entry 4302290

Structure parameters

• Common name: holkc02
• Formula: C46 H67 Fe N3 S
• Calculated formula: C46 H67 Fe N3 S
• SMILES: [Fe]1(Sc2ccccc2)(C#[N]C(C)(C)C)N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Ligand Dependence of Binding to Three-Coordinate Fe(II) Complexes
• Authors of publication: Chiang, Karen P.; Barrett, Pamela M.; Ding, Feizhi; Smith, Jeremy M.; Kingsley, Savariraj; Brennessel, William W.; Clark, Meghan M.; Lachicotte, Rene J.; Holland, Patrick L.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5106 - 5116
• a: 10.693 ± 0.009 Å
• b: 19.719 ± 0.016 Å
• c: 21.014 ± 0.017 Å
• α: 90°
• β: 96.683 ± 0.012°
• γ: 90°
• Cell volume: 4401 ± 6 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No