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Information card for entry 7007104
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Coordinates | 7007104.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 1-ethynyl-ortho-carborane |
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Chemical name | 1-ethynyl-ortho-carborane |
Formula | C4 H12 B10 |
Calculated formula | C4 H12 B10 |
SMILES | [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)C#C |
Title of publication | Synthetic and structural studies on C-ethynyl- and C-bromo-carboranes. |
Authors of publication | Fox, Mark A.; Cameron, Audrey M.; Low, Paul J.; Paterson, Michael A. J.; Batsanov, Andrei S.; Goeta, Andrés E; Rankin, David W. H.; Robertson, Heather E.; Schirlin, Julien T. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2006 |
Journal issue | 29 |
Pages of publication | 3544 - 3560 |
a | 7.0131 ± 0.0004 Å |
b | 20.751 ± 0.0012 Å |
c | 7.0409 ± 0.0004 Å |
α | 90° |
β | 98.85 ± 0.01° |
γ | 90° |
Cell volume | 1012.45 ± 0.1 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0574 |
Residual factor for significantly intense reflections | 0.0455 |
Weighted residual factors for significantly intense reflections | 0.1234 |
Weighted residual factors for all reflections included in the refinement | 0.134 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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