Information card for entry 7712323

Structure parameters

• Formula: C26 H33 B Cl2 Fe N6 O8
• Calculated formula: C25 H31 B Fe N6 O8
• 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: 9.757 ± 0.002 Å
• b: 10.204 ± 0.002 Å
• c: 16.04 ± 0.003 Å
• α: 78.968 ± 0.004°
• β: 77.178 ± 0.004°
• γ: 73.981 ± 0.005°
• Cell volume: 1482.2 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1677
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No