Information card for entry 4078909

Structure parameters

• Formula: C4 H18 B9 N3
• Calculated formula: C4 H18 B9 N3
• SMILES: N(C[C]123[BH]456[BH]789[BH]%10%114[BH]4%127[BH]7%138[BH]159[CH]27[BH]4%13[BH]1%10%12[H][BH]36%111)C(=[NH2+])N
• 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: 6.792 ± 0.0008 Å
• b: 17.2469 ± 0.0019 Å
• c: 10.1981 ± 0.0012 Å
• α: 90°
• β: 108.321 ± 0.002°
• γ: 90°
• Cell volume: 1134.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0668
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No