Information card for entry 7003442

Structure parameters

• Formula: C14 H40 B20 Fe N
• Calculated formula: C14 H40 B20 Fe N
• SMILES: [Fe]123456789%10([CH]%11%12[BH]%13%141[BH]1%15%16%12[BH]%122%11[BH]2%114[BH]41%12[BH]1%12%16[BH]%16%14%15[BH]%143%13[CH]352[BH]1%16%14[BH]%114%123)[CH]12[BH]346[BH]56%112[BH]271[BH]179[BH]952[BH]25%11[BH]%1146[BH]483[CH]3%101[BH]2%114[BH]7953.c1(ccccc1)C[N+](C)(C)C
• Title of publication: New 13-vertex metallacarborane sandwich compounds; synthetic and structural studies
• Authors of publication: Ellis, David; McIntosh, Ruaraidh D.; Esquirolea, Susana; Viñas, Clara; Rosair, Georgina M.; Teixidor, Francesc; Welch, Alan J.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 8
• Pages of publication: 1009 - 1017
• a: 17.559 ± 0.003 Å
• b: 7.5023 ± 0.0012 Å
• c: 20.871 ± 0.003 Å
• α: 90°
• β: 99.765 ± 0.01°
• γ: 90°
• Cell volume: 2709.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1296
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No