Information card for entry 7063327

Structure parameters

• Formula: C23 H21 Cl3 Fe N O
• Calculated formula: C23 H21 Cl3 Fe N O
• 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: 12.6378 ± 0.0004 Å
• b: 10.6209 ± 0.0003 Å
• c: 16.3284 ± 0.0005 Å
• α: 90°
• β: 94.486 ± 0.003°
• γ: 90°
• Cell volume: 2184.96 ± 0.11 ų
• Cell temperature: 134 ± 2 K
• Ambient diffraction temperature: 134 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No