Information card for entry 4302287

Structure parameters

• Common name: holjs31
• Formula: C41 H60 Cl Fe N3
• Calculated formula: C41 H60 Cl Fe N3
• SMILES: [Fe]1(Cl)([N](=C(C(C)(C)C)C=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)[n]1cc(ccc1)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: 17.8275 ± 0.0012 Å
• b: 12.4028 ± 0.0008 Å
• c: 18.0459 ± 0.0012 Å
• α: 90°
• β: 98.227 ± 0.001°
• γ: 90°
• Cell volume: 3949.1 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.1287
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No