Information card for entry 2103930

Structure parameters

• Common name: m-[Fe(PM-BiA)2(NCS)2]
• Formula: C38 H28 Fe N6 S2
• Calculated formula: C38 H28 Fe N6 S2
• SMILES: [Fe]12([N](=Cc3[n]1cccc3)c1ccc(cc1)c1ccccc1)([N](=Cc1[n]2cccc1)c1ccc(cc1)c1ccccc1)(N=C=S)N=C=S
• Title of publication: Towards direct correlations between spin-crossover and structural features in iron(II) complexes
• Authors of publication: Marchivie, Mathieu; Guionneau, Philippe; Létard, Jean-François; Chasseau, Daniel
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: 479 - 486
• a: 17.362 ± 0.005 Å
• b: 12.362 ± 0.005 Å
• c: 17.05 ± 0.005 Å
• α: 90 ± 0.005°
• β: 115.833 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3293.7 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No