Information card for entry 7040693

Structure parameters

• Formula: C34 H34 F6 Fe N2 O P3 S
• Calculated formula: C34 H34 F6 Fe N2 O P3 S
• SMILES: c12ccccc1c1c3c(ccc1)c1ccc(c[n]1[Fe]3(C#[O])([P](C)(C)c1ccccc1)([P](C)(C)c1ccccc1)S2)N.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Visible-light-induced release of CO by thiolate iron(iii) carbonyl complexes bearing N,C,S-pincer ligands.
• Authors of publication: Nakae, Toyotaka; Hirotsu, Masakazu; Aono, Shigetoshi; Nakajima, Hiroshi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 41
• Pages of publication: 16153 - 16156
• a: 9.4165 ± 0.0006 Å
• b: 31.156 ± 0.002 Å
• c: 11.4963 ± 0.0008 Å
• α: 90°
• β: 93.943 ± 0.004°
• γ: 90°
• Cell volume: 3364.8 ± 0.4 ų
• Cell temperature: 133 K
• Ambient diffraction temperature: 133 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No