Information card for entry 4302289

Structure parameters

• Common name: holkc01
• Formula: C44 H65 Fe N3 O S
• Calculated formula: C44 H65 Fe N3 O S
• SMILES: [Fe]1(Sc2ccccc2)([O]=CN(C)C)N(c2c(cccc2C(C)C)C(C)C)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)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: 10.3921 ± 0.0012 Å
• b: 12.4143 ± 0.0014 Å
• c: 17.392 ± 0.002 Å
• α: 102.907 ± 0.002°
• β: 99.22 ± 0.002°
• γ: 94.13 ± 0.002°
• Cell volume: 2145.2 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0684
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No