Information card for entry 4311069

Structure parameters

• Formula: C13 H22 B7 Fe N
• Calculated formula: C13 H22 B7 Fe N
• SMILES: [Fe]123456789([C]%10%11([CH]%12%132[BH]2%145[CH]51[BH]1%154[BH]43%10[BH]3%11%12[BH]%10%13%14[BH]251[BH]%1543%10)CCCCC#N)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Syntheses of Functionalized Ferratricarbadecaboranyl Complexes
• Authors of publication: Bhaskar M. Ramachandran; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3467 - 3474
• a: 8.0275 ± 0.0001 Å
• b: 9.586 ± 0.0001 Å
• c: 21.2344 ± 0.0004 Å
• α: 90°
• β: 95.635 ± 0.001°
• γ: 90°
• Cell volume: 1626.13 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.0844
• Goodness-of-fit parameter for all reflections: 1.104
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No