Information card for entry 7035416

Structure parameters

• Formula: C46 H55 Br2 Fe N3 O5 P2
• Calculated formula: C46 H55 Br2 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: 9.1105 ± 0.0005 Å
• b: 10.3931 ± 0.0006 Å
• c: 24.1374 ± 0.0014 Å
• α: 93.0205 ± 0.0019°
• β: 93.3464 ± 0.0018°
• γ: 91.2982 ± 0.0019°
• Cell volume: 2277.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections included in the refinement: 0.0379
• Goodness-of-fit parameter for significantly intense reflections: 0.93
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No