Information card for entry 7713779

Structure parameters

• Formula: C200 H144 F24 Fe4 N36 O24 S8
• Calculated formula: C192 H144 Fe4 N36
• SMILES: [Fe]12345[n]6c7ccccc7n(C)c6c6[n]1cc(cc6)c1ccc(cc1)c1c[n]6[Fe]789([n]%10c(c6cc1)n(c1c%10cccc1)C)[n]1c6ccccc6n(C)c1c1[n]7cc(cc1)c1ccc(cc1)c1c[n]6[Fe]7%10([n]%11cc(c%12ccc(c%13c[n]5c(c5[n]4c4ccccc4n5C)cc%13)cc%12)ccc%11c4[n]7c5ccccc5n4C)([n]4c(c6cc1)n(c1c4cccc1)C)[n]1cc(c4ccc(c5c[n]6[Fe]7%11([n]%12cc(c%13ccc(c%14c[n]3c(c3[n]2c2ccccc2n3C)cc%14)cc%13)ccc%12c2[n]7c3ccccc3n2C)([n]2c3ccccc3n(C)c2c6cc5)[n]2c3ccccc3n(C)c2c2[n]%11cc(cc2)c2ccc(cc2)c2c[n]8c(cc2)c2[n]9c3ccccc3n2C)cc4)ccc1c1[n]%10c2ccccc2n1C
• 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: 38.3429 ± 0.0005 Å
• b: 18.0379 ± 0.0004 Å
• c: 37.1508 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 25694.4 ± 0.8 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.163
• Residual factor for significantly intense reflections: 0.1165
• Weighted residual factors for significantly intense reflections: 0.3123
• Weighted residual factors for all reflections included in the refinement: 0.3504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No