Information card for entry 7033150

Structure parameters

• Formula: C8 H29 B18 Fe O
• Calculated formula: C8 H29 B18 Fe O
• SMILES: [Fe]12345678([CH]9%10%11[CH]%12%131[BH]1%14%11[BH]%11%15%10[BH]%1049[BH]498[BH]86%13[BH]6%121[BH]1%14%15[BH]%11%104[BH]9861)[CH]146[CH]892[BH]2%106[BH]6%114[BH]431[B]137([O]7CCCC7)[BH]759[BH]582[BH]2%10%11[BH]641[BH]3752
• Title of publication: Synthesis and the structure of 8-tetrahydrofuronium and 8-tetrahydropyronium derivatives of iron bis(dicarbollide)(-I) and their cleavage reactions.
• Authors of publication: Lobanova, Irina; Kosenko, Irina; Laskova, Julia; Ananyev, Ivan; Druzina, Anna; Godovikov, Ivan; Bregadze, Vladimir I.; Qi, Shicheng; Leśnikowski, Zbigniew J; Semioshkin, Andrey
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 4
• Pages of publication: 1571 - 1584
• a: 16.938 ± 0.003 Å
• b: 6.959 ± 0.0011 Å
• c: 23 ± 0.003 Å
• α: 90°
• β: 131.788 ± 0.008°
• γ: 90°
• Cell volume: 2021.4 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No