Information card for entry 4078912

Structure parameters

• Formula: C6 H22 B9 N3
• Calculated formula: C6 H22 B9 N3
• SMILES: N(C[C]123[CH]45[BH]678[BH]9%10%11[BH]%121([BH]1%139[BH]96%10[BH]58[BH]519[H][BH]3%12%135)[BH]247%11)C(=[NH2+])NCC
• Title of publication: Room-Temperature Synthesis of Re(I) and Tc(I) Metallocarboranes
• Authors of publication: El-Zaria, Mohamed E.; Janzen, Nancy; Valliant, John F.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 16
• Pages of publication: 5940
• a: 7.0444 ± 0.0002 Å
• b: 13.8224 ± 0.0003 Å
• c: 14.3463 ± 0.0003 Å
• α: 90°
• β: 103.927 ± 0.001°
• γ: 90°
• Cell volume: 1355.84 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0463
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No