Information card for entry 4302291

Structure parameters

• Common name: holkc03
• Formula: C51 H70 Fe N4 S
• Calculated formula: C51 H70 Fe N4 S
• SMILES: [Fe]1(Sc2ccccc2)([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]1ccn(c1)C.c1ccccc1
• 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: 9.575 ± 0.005 Å
• b: 12.487 ± 0.005 Å
• c: 20.562 ± 0.005 Å
• α: 79.982 ± 0.005°
• β: 77.463 ± 0.005°
• γ: 88.12 ± 0.005°
• Cell volume: 2363.2 ± 1.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1094
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No