Information card for entry 7035417

Structure parameters

• Formula: C48 H59 Cl2 Fe N3 O5 P2
• Calculated formula: C48 H59 Cl2 Fe N3 O5 P2
• 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: 9.4904 ± 0.0009 Å
• b: 10.327 ± 0.0009 Å
• c: 25.295 ± 0.002 Å
• α: 90°
• β: 98.334 ± 0.003°
• γ: 90°
• Cell volume: 2452.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for significantly intense reflections: 1.96
• Goodness-of-fit parameter for all reflections included in the refinement: 1.86
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No