Information card for entry 4307881

Structure parameters

• Common name: KS-129-03
• Formula: C50 H54 B2 F8 Fe2 N8 O4
• Calculated formula: C50 H54 Fe2 N8 O4
• SMILES: [Fe]1234(Oc5c(O1)c(c1O[Fe]678(Oc1c5C(C)(C)C)[N](Cc1[n]6cccc1)(Cc1[n]7cccc1)Cc1[n]8cccc1)C(C)(C)C)[N](Cc1[n]2cccc1)(Cc1[n]3cccc1)Cc1[n]4cccc1
• Title of publication: Room-Temperature Spin Crossover Observed for [(TPyA)FeII(DBQ2-)FeII(TPyA)]2+ [TPyA = Tris(2-pyridylmethyl)amine; DBQ2-= 2,5-Di-tert-butyl-3,6-dihydroxy-1,4-benzoquinonate]
• Authors of publication: Kil Sik Min; Antonio DiPasquale; Arnold L. Rheingold; Joel S. Miller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1048 - 1050
• a: 15.3981 ± 0.0016 Å
• b: 18.5528 ± 0.0019 Å
• c: 19.548 ± 0.002 Å
• α: 90°
• β: 107.824 ± 0.002°
• γ: 90°
• Cell volume: 5316.4 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.073
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No