Information card for entry 4079784

Structure parameters

• Formula: C18 H22 B8 Fe
• Calculated formula: C18 H22 B8 Fe
• SMILES: [Fe]12345678([BH]9%10%11[CH]%12%132[BH]2%14%15[C]%16%17%18(c%19c%20ccccc%20ccc%19)[BH]%10%13%14[BH]%10%11%17[BH]%1139[CH]391[BH]4%122[BH]%15%163[BH]%18%10%119)[cH]1[cH]5[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: 9.083 ± 0.0008 Å
• b: 11.142 ± 0.0008 Å
• c: 17.8301 ± 0.001 Å
• α: 90°
• β: 95.857 ± 0.007°
• γ: 90°
• Cell volume: 1795 ± 0.2 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: 0.0607
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No