Information card for entry 7712326

Structure parameters

• Formula: C61.5 H51 B Cl3 Fe N15 O7 Zr
• Calculated formula: C61.5 H51 B Cl3 Fe N15 O7 Zr
• Title of publication: Multistep synthesis and X-ray structure of the carboxyl-terminated hybrid iron(II) phthalocyaninatoclathrochelates and their postsynthetic transformation into polytopic carboranyl-containing derivatives
• Authors of publication: Chuprin, Alexander S.; Pavlov, Alexander A.; Vologzhanina, Anna V. V.; Dorovatovskii, Pavel; Makarenkov, Anton V.; Ol'shevskaya, Valentina Antonovna; Dudkin, Semyon V.; Voloshin, Yan Z.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 14.242 ± 0.003 Å
• b: 17.942 ± 0.004 Å
• c: 23.09 ± 0.005 Å
• α: 90°
• β: 93.33 ± 0.03°
• γ: 90°
• Cell volume: 5890 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0995
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1788
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.745 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No