Information card for entry 7712328

Structure parameters

• Formula: C63 H61 B11 Fe N18 O7 Zr
• Calculated formula: C63 H61 B11 Fe N18 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: 19.422 ± 0.004 Å
• b: 20.591 ± 0.004 Å
• c: 21.089 ± 0.004 Å
• α: 71.88 ± 0.03°
• β: 69.88 ± 0.03°
• γ: 87.44 ± 0.03°
• Cell volume: 7508 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1771
• Residual factor for significantly intense reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7
• Diffraction radiation wavelength: 0.745 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No