Information card for entry 2107481

Structure parameters

• Formula: C14 H25 Br2 Fe N3 O P2
• Calculated formula: C14 H25 Br2 Fe N3 O P2
• SMILES: C([Fe]12(Br)([P](CC)(Nc3cccc([n]13)N[P]2(CC)CC)CC)Br)#[O]
• 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: 9.2939 ± 0.0016 Å
• b: 11.7224 ± 0.0018 Å
• c: 18.307 ± 0.003 Å
• α: 90°
• β: 94.999 ± 0.01°
• γ: 90°
• Cell volume: 1986.9 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1767
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.61
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No