Information card for entry 2107482

Structure parameters

• Formula: C46 H55 Cl2 Fe N3 O5 P2
• Calculated formula: C46 H55 Cl2 Fe N3 O5 P2
• Title of publication: Twinning of three Fe-PNP pincer complexes interpreted according to order‒disorder (OD) theory
• Authors of publication: Bichler, Bernhard; Holzhacker, Christian; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 524 - 534
• a: 9.3389 ± 0.0007 Å
• b: 10.3155 ± 0.0008 Å
• c: 24.3224 ± 0.0018 Å
• α: 96.277 ± 0.003°
• β: 92.393 ± 0.003°
• γ: 90.009 ± 0.002°
• Cell volume: 2327 ± 0.3 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: 0.0602
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.76
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No