Information card for entry 1574228

Structure parameters

• Formula: C11 H8 N4 O2
• Calculated formula: C11 H8 N4 O2
• SMILES: o1c(=O)ccc2ccc(cc12)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: 4.283 ± 0.004 Å
• b: 9.818 ± 0.008 Å
• c: 12.062 ± 0.009 Å
• α: 84.15 ± 0.04°
• β: 81.63 ± 0.04°
• γ: 79.92 ± 0.03°
• Cell volume: 492.5 ± 0.7 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: 0.093
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No