Information card for entry 1574232

Structure parameters

• Formula: C22 H16 N8 O4
• Calculated formula: C22 H16 N8 O4
• SMILES: O1C(=O)[C@H]2[C@@H](c3ccc(cc13)Cn1ncnn1)[C@@H]1[C@H]2C(=O)Oc2c1ccc(c2)Cn1ncnn1
• 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: 6.597 ± 0.002 Å
• b: 12.473 ± 0.004 Å
• c: 12.691 ± 0.004 Å
• α: 101.07 ± 0.03°
• β: 99.32 ± 0.03°
• γ: 97.21 ± 0.02°
• Cell volume: 998 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No