Information card for entry 4302286

Structure parameters

• Common name: holsk05
• Formula: C42 H57 F3 Fe N2 S
• Calculated formula: C42 H57 F3 Fe N2 S
• SMILES: [Fe]1(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)Sc1ccc(cc1)C(F)(F)F
• 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: 22.1226 ± 0.001 Å
• b: 9.6586 ± 0.0004 Å
• c: 20.9138 ± 0.0009 Å
• α: 90°
• β: 114.98 ± 0.001°
• γ: 90°
• Cell volume: 4050.7 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No