Information card for entry 7712324

Structure parameters

• Formula: C72 H60 B Fe N14 O8 Zr
• Calculated formula: C72 H60 B Fe N14 O8 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: 12.236 ± 0.003 Å
• b: 12.862 ± 0.003 Å
• c: 23.178 ± 0.005 Å
• α: 90.7 ± 0.03°
• β: 93.99 ± 0.03°
• γ: 106.72 ± 0.03°
• Cell volume: 3483.1 ± 1.5 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: 0.095
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.745 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No