Information card for entry 4078910

Structure parameters

• Formula: C4 H16 B10 N4 O2
• Calculated formula: C4.006 H16.033 B10.03 N4 O2
• SMILES: O=N(=O)/N=C(/NC[C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)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: 10.168 ± 0.004 Å
• b: 12.973 ± 0.004 Å
• c: 10.443 ± 0.004 Å
• α: 90°
• β: 100.306 ± 0.006°
• γ: 90°
• Cell volume: 1355.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.167
• Residual factor for significantly intense reflections: 0.118
• Weighted residual factors for significantly intense reflections: 0.2854
• Weighted residual factors for all reflections included in the refinement: 0.3209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No