Information card for entry 4078908

Structure parameters

• Formula: C6 H18 B10 F3 N3 O2
• Calculated formula: C6 H18 B10 F3 N3 O2
• SMILES: N(C[C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)C(=[NH2+])N.C(C(=O)[O-])(F)(F)F
• 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: 10.5386 ± 0.0011 Å
• b: 11.7472 ± 0.0012 Å
• c: 12.8934 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1596.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No