Information card for entry 7017632

Structure parameters

• Formula: C46 H36 B2 F2 Fe N7 O6
• Calculated formula: C46 H36 B2 F2 Fe N7 O6
• Title of publication: Synthesis and structure of the first clathrochelate iron(II) tris-dioximates with inherent nitrile substituent(s) and new dehalogenation‒reduction reaction at a quasi-aromatic macrobicyclic framework.
• Authors of publication: Voloshin, Yan Z.; Belov, Alexander S.; Varzatskii, Oleg A.; Shul'ga, Sergey V.; Stuzhin, Pavel A.; Starikova, Zoya A.; Lebed, Ekaterina G.; Bubnov, Yurii N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 3
• Pages of publication: 921 - 928
• a: 16.5 ± 0.003 Å
• b: 16.552 ± 0.003 Å
• c: 18.284 ± 0.003 Å
• α: 107.773 ± 0.004°
• β: 110.392 ± 0.003°
• γ: 96.086 ± 0.004°
• Cell volume: 4329.2 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.2381
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No