Information card for entry 7250828

Structure parameters

• Formula: C34 H36 Cl I N2 O3
• Calculated formula: C34 H36 Cl I N2 O3
• Title of publication: The halogens in focus: the case of spiropyrans with elongated conjugation chain
• Authors of publication: Kozlenko, Anastasiia S.; Pugachev, Artem D.; Rostovtseva, Irina A.; Makarova, Nadezhda; Sazykina, Marina A.; Sazykin, Ivan S.; Karchava, Shorena K.; Klimova, Maria V.; Tkachev, Valery; Utenyshev, Andrey N.; Borodkin, Gennadii Sergeevich; Aldoshin, Sergey M.; Metelitsa, Anatoly V.; Ozhogin, Ilya V.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2025
• a: 20.8023 ± 0.0005 Å
• b: 10.5888 ± 0.0002 Å
• c: 14.498 ± 0.0004 Å
• α: 90°
• β: 105.375 ± 0.003°
• γ: 90°
• Cell volume: 3079.2 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No