Information card for entry 7035418

Structure parameters

• Formula: C51 H63 Br2 Fe N3 O7 P2
• Calculated formula: C51 H63 Br2 Fe N3 O7 P2
• SMILES: Br[Fe]12(Br)([P](Nc3[n]2c(N[P]21OC([C@@H]1OC(O[C@H]1C(O2)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1)ccc3)(C(C)C)C(C)C)C#[O].O1CCCC1.O1CCCC1
• Title of publication: Synthesis and reactivity of TADDOL-based chiral Fe(ii) PNP pincer complexes-solution equilibria between κ(2)P,N- and κ(3)P,N,P-bound PNP pincer ligands.
• Authors of publication: Holzhacker, Christian; Stöger, Berthold; Carvalho, Maria Deus; Ferreira, Liliana P.; Pittenauer, Ernst; Allmaier, Günter; Veiros, Luis F.; Realista, Sara; Gil, Adrià; Calhorda, Maria José; Müller, Danny; Kirchner, Karl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 29
• Pages of publication: 13071 - 13086
• a: 22.454 ± 0.004 Å
• b: 22.454 ± 0.004 Å
• c: 10.598 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5343 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for significantly intense reflections: 1.89
• Goodness-of-fit parameter for all reflections included in the refinement: 1.77
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No