Information card for entry 4079785

Structure parameters

• Formula: C18 H22 B8 Fe
• Calculated formula: C18 H22 B8 Fe
• SMILES: [Fe]12345678([cH]9[cH]7[cH]5[cH]6[cH]89)[CH]567[BH]892[C]2%10%11(c%12cc%13c(cccc%13)cc%12)[BH]%1238[CH]381[BH]145[BH]457[BH]7%10([BH]2%123[BH]8157)[BH]69%114
• 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: 9.81 ± 0.0006 Å
• b: 14.4851 ± 0.0009 Å
• c: 15.764 ± 0.0009 Å
• α: 90°
• β: 126.405 ± 0.005°
• γ: 90°
• Cell volume: 1802.9 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No