Information card for entry 4079783

Structure parameters

• Formula: C14 H20 B8 Fe
• Calculated formula: C14 H20 B8 Fe
• SMILES: [Fe]12345678([C]9%10%11([BH]%12%131[CH]1%142[BH]2%154[CH]4%16%17[BH]5%102[BH]2%114[BH]49%12[BH]5%131[BH]%1624[BH]%14%15%175)c1ccccc1)[cH]1[cH]3[cH]6[cH]8[cH]71
• Title of publication: Three Isomers of Aryl-Substituted Twelve-Vertex Ferratricarbollides
• Authors of publication: Bakardjiev, Mario; Štíbr, Bohumil; Holub, Josef; Grüner, Bohumír; Padělková, Zdeňka; Růžička, Aleš
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 377
• a: 11.969 ± 0.0005 Å
• b: 7.656 ± 0.0006 Å
• c: 17.9709 ± 0.001 Å
• α: 90°
• β: 101.792 ± 0.004°
• γ: 90°
• Cell volume: 1612 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No