Information card for entry 7713780

Structure parameters

• Formula: C162 H120 F24 Fe4 N36 O24 S8
• Calculated formula: C162 H120 F18 Fe4 N36 O18 S6
• SMILES: [Fe]12345[n]6c7ccccc7n(c6c6[n]1cc(cc6)c1c[n]6[Fe]789([n]%10c(n(c%11ccccc%10%11)C)c6cc1)[n]1c(n(c6c1cccc6)C)c1[n]7cc(c6c[n]7[Fe]%10%11([n]%12cc(c%13c[n]3c(c3[n]2c2ccccc2n3C)cc%13)ccc%12c2[n]%10c3ccccc3n2C)([n]2c3ccccc3n(c2c7cc6)C)[n]2c(n(c3c2cccc3)C)c2[n]%11cc(c3c[n]6[Fe]7%10([n]%11cc(c%12c[n]5c(c5[n]4c4ccccc4n5C)cc%12)ccc%11c4[n]7c5ccccc5n4C)([n]4cc(c5c[n]9c(c7[n]8c8ccccc8n7C)cc5)ccc4c4[n]%10c5ccccc5n4C)[n]4c5ccccc5n(c4c6cc3)C)cc2)cc1)C.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.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Tuning the spin-crossover properties of FeII4L₆ cages <i>via</i> the interplay of coordination motif and linker modifications.
• Authors of publication: Paschelke, Tobias; Trumpf, Eicke; Grantz, David; Pankau, Malte; Grocholski, Niclas; Näther, Christian; Sönnichsen, Frank D; McConnell, Anna J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 67.4664 ± 0.0011 Å
• b: 17.1648 ± 0.0004 Å
• c: 32.7981 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 37981.7 ± 1.1 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 7
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.179
• Residual factor for significantly intense reflections: 0.1603
• Weighted residual factors for significantly intense reflections: 0.4349
• Weighted residual factors for all reflections included in the refinement: 0.4511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.807
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No