Information card for entry 7714960

Structure parameters

• Formula: C12 H36 B18 Fe O2
• Calculated formula: C12 H36 B18 Fe O2
• SMILES: [Fe]12345678([CH]9%10%11[CH]%12%131[BH]1%14%11[BH]%11%15%10[BH]%1029[B]294([O]4CCCC4)[BH]43%12[BH]3%13%14[BH]%121%15[BH]%11%102[BH]943%12)[CH]123[CH]495[BH]5%103[BH]3%112[BH]261[B]168([O]8CCCC8)[BH]874[BH]49%10[BH]75%11[BH]321[BH]6847
• Title of publication: Charge-compensated <i>nido</i>-carborane derivatives in the synthesis of iron(II) bis(dicarbollide) complexes.
• Authors of publication: Stogniy, Marina Yu; Anufriev, Sergey A.; Bogdanova, Ekaterina V.; Gorodetskaya, Nadezhda A.; Anisimov, Alexei A.; Suponitsky, Kyrill Yu; Grishin, Ivan D.; Sivaev, Igor B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3363 - 3376
• a: 20.0972 ± 0.0018 Å
• b: 8.3625 ± 0.0008 Å
• c: 13.9406 ± 0.0012 Å
• α: 90°
• β: 90.145 ± 0.004°
• γ: 90°
• Cell volume: 2342.9 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0876
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No