Information card for entry 1574229

Structure parameters

• Formula: C74 H60 B2 F8 Fe N28 O12
• Calculated formula: C74 H60 B2 F8 Fe N28 O12
• SMILES: [Fe]1([n]2nn(nc2)Cc2ccc3ccc(=O)oc3c2)([n]2nn(nc2)Cc2ccc3ccc(=O)oc3c2)([n]2nn(nc2)Cc2ccc3[C@H]4[C@@H]5[C@@H](C(=O)Oc6c5ccc(c6)Cn5ncnn5)[C@H]4C(=O)Oc3c2)([n]2nn(nc2)Cc2ccc3[C@H]4[C@@H]5[C@@H](C(=O)Oc6c5ccc(c6)Cn5ncnn5)[C@H]4C(=O)Oc3c2)[n]2nn(nc2)Cc2ccc3[C@@H]4[C@H]5[C@@H]([C@@H]4C(=O)Oc3c2)C(=O)Oc2c5ccc(c2)Cn2nc[n](n2)[Fe]([n]2nn(nc2)Cc2ccc3ccc(=O)oc3c2)([n]2nn(nc2)Cc2ccc3ccc(=O)oc3c2)[n]2nn(nc2)Cc2ccc3[C@@H]4[C@H]5[C@@H]([C@@H]4C(=O)Oc3c2)C(=O)Oc2c5ccc(c2)Cn2nc[n]1n2.[B](F)(F)(F)[F-].N#CC.N#CC.[B](F)(F)(F)[F-].N#CC.N#CC.[B](F)(F)(F)[F-].N#CC.N#CC.[B](F)(F)(F)[F-].N#CC.N#CC
• Title of publication: [2 + 2] Photocyclization converts thermally induced spin crossover effect into “hidden hysteresis” one
• Authors of publication: Kaźmierczak, Marcin; Weselski, Marek; Siczek, Miłosz; Wolny, Juliusz A.; Schünemann, Volker; Bronisz, Robert
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 7884 - 7893
• a: 10.755 ± 0.002 Å
• b: 13.221 ± 0.003 Å
• c: 14.686 ± 0.003 Å
• α: 93.25 ± 0.02°
• β: 99.83 ± 0.02°
• γ: 113.15 ± 0.03°
• Cell volume: 1874.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No