Information card for entry 7711495

Structure parameters

• Formula: C77 H65 F12 Fe2 N18 O22 S4
• Calculated formula: C76 H60 F12 Fe2 N18 O20.5 S4
• SMILES: [Fe]12345[N](=C(N)c6[n]2cccc6)c2ccc(Oc6ccc([N]7[Fe]89([N](c%10ccc(Oc%11ccc([N]3=C(N)c3[n]1cccc3)cc%11)cc%10)=C(N)c1[n]8cccc1)([n]1c(C=7N)cccc1)[N](c1ccc(Oc3ccc([N]5=C(N)c5[n]4cccc5)cc3)cc1)=C(c1[n]9cccc1)N)cc6)cc2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O.O.O.O.O
• Title of publication: Effect of Intermolecular Anionic Interactions on Spin Crossover of Two Triple-Stranded Dinuclear Fe(II) Complexes Showing Above Room Temperature Spin Transition
• Authors of publication: Athira, S.; Mondal, Dibya Jyoti; Shome, Shraoshee; Dey, Bijoy; Konar, Sanjit
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 33.68 ± 0.003 Å
• b: 14.0309 ± 0.0012 Å
• c: 39.333 ± 0.004 Å
• α: 90°
• β: 109.649 ± 0.002°
• γ: 90°
• Cell volume: 17505 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1847
• Residual factor for significantly intense reflections: 0.1215
• Weighted residual factors for significantly intense reflections: 0.3102
• Weighted residual factors for all reflections included in the refinement: 0.361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No