Information card for entry 7063329

Structure parameters

• Formula: C22 H19 Br4 Fe N2 O
• Calculated formula: C22 H19 Br4 Fe N2 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: 16.9996 ± 0.0005 Å
• b: 9.8119 ± 0.0002 Å
• c: 15.0378 ± 0.0004 Å
• α: 90°
• β: 108.385 ± 0.003°
• γ: 90°
• Cell volume: 2380.25 ± 0.11 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No