Information card for entry 7063328

Structure parameters

• Formula: C50 H44 Br6 Cl2 Fe2 N4 O2
• Calculated formula: C50 H44 Br6 Cl2 Fe2 N4 O2
• Title of publication: Coordination vs. oxidative rearrangement of photochromic spiropyrans upon reacting with FeIIICl3 and FeIIIBr3
• Authors of publication: Osipov, Nikita G.; Faraonov, Maxim A.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Shestakov, Alexander F.; Denisov, Nikolay N.; Savinykh, Tatiana A.; Otsuka, Akihiro; Kitagawa, Hiroshi; Konarev, Dmitri V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 30
• Pages of publication: 13526 - 13537
• a: 8.4022 ± 0.0011 Å
• b: 12.957 ± 0.0015 Å
• c: 24.221 ± 0.003 Å
• α: 94.35 ± 0.009°
• β: 94.322 ± 0.01°
• γ: 92.784 ± 0.01°
• Cell volume: 2617.9 ± 0.6 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 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: 0.1411
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No