Information card for entry 7037973

Structure parameters

• Formula: C12 H27 B10 N O
• Calculated formula: C12 H27 B10 N O
• SMILES: [C]1234(N5O[C@@]6(CC[C@]5(C=C6)C)C(C)C)[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.[C]1234(N5O[C@]6(CC[C@@]5(C=C6)C)C(C)C)[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
• Title of publication: Developing nitrosocarborane chemistry.
• Authors of publication: Powley, Samuel L.; Schaefer, Louise; Man, Wing Y.; Ellis, David; Rosair, Georgina M.; Welch, Alan J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3635 - 3647
• a: 11.9847 ± 0.0018 Å
• b: 16.213 ± 0.003 Å
• c: 20.179 ± 0.003 Å
• α: 87.624 ± 0.006°
• β: 88.802 ± 0.005°
• γ: 71.721 ± 0.005°
• Cell volume: 3719.8 ± 1.1 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No