Information card for entry 7033152

Structure parameters

• Formula: C14 H44 B18 Cl2 Fe N O3
• Calculated formula: C13 H42 B18 Fe N O3
• SMILES: [Fe]12345678([CH]9%10%11[CH]%12%131[BH]1%14%11[BH]%11%15%10[BH]%1039[B]397(OCCCCC[NH+]7CCOCC7)[BH]75%13[BH]5%121[BH]1%14%15[BH]%11%103[BH]9751)[CH]135[CH]792[BH]2%105[BH]5%113[BH]341[BH]148[BH]869[BH]672[BH]2%10%11[BH]531[BH]4862.O
• 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: 13.3551 ± 0.0004 Å
• b: 18.8652 ± 0.0006 Å
• c: 12.7661 ± 0.0004 Å
• α: 90°
• β: 106.649 ± 0.001°
• γ: 90°
• Cell volume: 3081.54 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No