Information card for entry 7061481

Structure parameters

• Formula: C25 H32 B Fe N6 O7
• Calculated formula: C25 H32 B Fe N6 O7
• SMILES: [Fe]12345[N](O[B](O[N]2=C2C(=[N]3O)CCCC2)(O[N]4=C2C(=[N]5O)CCCC2)c2ccc(cc2)C=O)=C2C(=[N]1O)CCCC2
• Title of publication: Synthesis and reactivity of the apically functionalized (pseudo)macrobicyclic iron(ii) tris-dioximates and their hybrid phthalocyaninatoclathrochelate derivatives comprising reactive and vector terminal groups
• Authors of publication: Chuprin, Alexander S.; Dudkin, Semyon V.; Belova, Svetlana A.; Lebed, Ekaterina G.; Dorovatovskii, Pavel V.; Vologzhanina, Anna V.; Voloshin, Yan Z.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 22
• Pages of publication: 10863 - 10877
• a: 10.543 ± 0.0006 Å
• b: 18.734 ± 0.0014 Å
• c: 13.934 ± 0.0009 Å
• α: 90°
• β: 109.458 ± 0.002°
• γ: 90°
• Cell volume: 2595 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No