Information card for entry 7063326

Structure parameters

• Formula: C35 H29 Br3 Cl4 Fe N O
• Calculated formula: C35 H29 Br3 Cl4 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: 10.5992 ± 0.0004 Å
• b: 11.0566 ± 0.0006 Å
• c: 17.7045 ± 0.0009 Å
• α: 83.606 ± 0.004°
• β: 72.798 ± 0.004°
• γ: 61.983 ± 0.004°
• Cell volume: 1748.79 ± 0.17 ų
• Cell temperature: 137 ± 2 K
• Ambient diffraction temperature: 137 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No