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Information card for entry 4073119
Preview
| Coordinates | 4073119.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H65 B Ca N2 O |
|---|---|
| Calculated formula | C41 H65 B Ca N2 O |
| SMILES | [Ca]12([H][B]3([H]1)C1CCCC3CCC1)([O]1CCCC1)N(C(=CC(=[N]2c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | Reactions of β-Diketiminate-Stabilized Calcium Amides with 9-Borabicyclo[3.3.1]nonane (9-BBN) |
| Authors of publication | Barrett, Anthony G. M.; Crimmin, Mark R.; Hill, Michael S.; Hitchcock, Peter B.; Procopiou, Panayiotis A. |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 16 |
| Pages of publication | 4076 |
| a | 12.2271 ± 0.0017 Å |
| b | 18.577 ± 0.003 Å |
| c | 18.876 ± 0.002 Å |
| α | 103.568 ± 0.01° |
| β | 101.002 ± 0.009° |
| γ | 97.642 ± 0.005° |
| Cell volume | 4019.7 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1404 |
| Residual factor for significantly intense reflections | 0.0789 |
| Weighted residual factors for significantly intense reflections | 0.1382 |
| Weighted residual factors for all reflections included in the refinement | 0.1628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178620 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/31. |
4073119.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073119.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073119.cif |
| 46171 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073119 via cif-deposit CGI script. |
4073119.cif |
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Users of the data should acknowledge the original authors of the
structural data.