Information card for entry 4074037

Structure parameters

• Formula: C27 H40 Fe N P S
• Calculated formula: C27 H40 Fe N P S
• SMILES: [Fe]12345678([cH]9[c]1(N(C)C)[c]2(P(=S)(C(C)C)C(C)C)[c]13[c]49cccc1)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
• Title of publication: New Racemic Planar-Chiral Metalloligands Derived from Donor-Substituted Indenes: A Synthetic, Structural, and Catalytic Investigation
• Authors of publication: Wechsler, Dominik; Rankin, Matthew A.; McDonald, Robert; Ferguson, Michael J.; Schatte, Gabriele; Stradiotto, Mark
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 25
• Pages of publication: 6418
• a: 11.5994 ± 0.0012 Å
• b: 9.8244 ± 0.001 Å
• c: 22.447 ± 0.002 Å
• α: 90°
• β: 102.364 ± 0.0015°
• γ: 90°
• Cell volume: 2498.7 ± 0.4 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: 0.0366
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No