Information card for entry 7031544

Structure parameters

• Common name: MW trans-FeCl2(PN-Ph)2
• Chemical name: trans-Cl,P,N-[Fe(PN^Me^-Ph)~2~Cl~2~] (2b)
• Formula: C36 H34 Cl2 Fe N4 P2
• Calculated formula: C36 H34 Cl2 Fe N4 P2
• SMILES: c12cccc[n]1[Fe]1([n]3c(cccc3)N([P]1(c1ccccc1)c1ccccc1)C)([P](N2C)(c1ccccc1)c1ccccc1)(Cl)Cl
• Title of publication: Six-coordinate high-spin iron(ii) complexes with bidentate PN ligands based on 2-aminopyridine - new Fe(ii) spin crossover systems.
• Authors of publication: Holzhacker, Christian; Calhorda, Maria José; Gil, Adrià; Carvalho, Maria Deus; Ferreira, Liliana P.; Stöger, Berthold; Mereiter, Kurt; Weil, Matthias; Müller, Danny; Weinberger, Peter; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 29
• Pages of publication: 11152 - 11164
• a: 10.1491 ± 0.0003 Å
• b: 12.8821 ± 0.0003 Å
• c: 12.8714 ± 0.0003 Å
• α: 90°
• β: 103.291 ± 0.001°
• γ: 90°
• Cell volume: 1637.75 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No