Information card for entry 2107480

Structure parameters

• Formula: C23 H41 Fe N3 O2 P2
• Calculated formula: C23 H40.9998 Fe N3 O2 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: 31.781 ± 0.003 Å
• b: 18.012 ± 0.005 Å
• c: 18.262 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90.004 ± 0.002°
• Cell volume: 10454 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 1 21/b
• Hall space group symbol: -P 2bc
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 3.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No