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Information card for entry 4340860
Preview
Coordinates | 4340860.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H33 B11 N2 O |
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Calculated formula | C12 H33 B11 N2 O |
SMILES | O=CN[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[B]5%1121C#C.[N+](CC)(CC)(CC)CC |
Title of publication | Carba-closo-dodecaborate Anions with Two Functional Groups: [1-R-12-HC≡C-closo-1-CB11H10](-) (R = CN, NC, CO2H, C(O)NH2, NHC(O)H). |
Authors of publication | Hailmann, Michael; Konieczka, Szymon Z.; Himmelspach, Alexander; Löblein, Jochen; Reiss, Guido J.; Finze, Maik |
Journal of publication | Inorganic chemistry |
Year of publication | 2014 |
Journal volume | 53 |
Journal issue | 17 |
Pages of publication | 9385 - 9399 |
a | 13.4171 ± 0.0004 Å |
b | 13.8162 ± 0.0003 Å |
c | 23.3326 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4325.24 ± 0.19 Å3 |
Cell temperature | 290 ± 2 K |
Ambient diffraction temperature | 290 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0902 |
Residual factor for significantly intense reflections | 0.0568 |
Weighted residual factors for significantly intense reflections | 0.1007 |
Weighted residual factors for all reflections included in the refinement | 0.107 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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