Information card for entry 7207680

Structure parameters

• Formula: C38 H34 Fe2 N16 O2 S4
• Calculated formula: C38 H32 Fe2 N16 O2 S4
• SMILES: c1cc2c3[n]4c(c5[n]([nH]cc5)[Fe]4([n]2[nH]1)([n]1ccc(cc1)c1cc[n](cc1)[Fe]12([n]4c(c5cc[nH][n]15)cccc4c1[n]2[nH]cc1)(N=C=S)N=C=S)(N=C=S)N=C=S)ccc3.OC.OC
• Title of publication: High-pressure spin-crossover in a dinuclear Fe(ii) complex.
• Authors of publication: Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 5265 - 5271
• a: 15.409 ± 0.011 Å
• b: 8.078 ± 0.007 Å
• c: 18.56 ± 0.03 Å
• α: 90°
• β: 110.54 ± 0.13°
• γ: 90°
• Cell volume: 2163 ± 5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 250000 kPa
• 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: 0.1439
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.2305
• Weighted residual factors for all reflections included in the refinement: 0.2682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No