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Information card for entry 4085571
Preview
| Coordinates | 4085571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H76 B2 Ca2 O2 P2 Si4 |
|---|---|
| Calculated formula | C36 H76 B2 Ca2 O2 P2 Si4 |
| SMILES | [Ca]12345([H][BH]([P]6(c7ccccc7)[CH]2([Si]([CH3]3)(C)C)[Ca]237([H][BH]([P]([CH]4[Si](C)(C)C)(c4ccccc4)[CH]53[Si]([CH3]7)(C)C)[H]2)([O](CC)CC)[CH]6[Si](C)(C)C)[H]1)[O](CC)CC |
| Title of publication | Structural Diversity in Alkaline Earth Metal Complexes of a Phosphine-Borane-Stabilized 1,3-Dicarbanion |
| Authors of publication | Izod, Keith; Wills, Corinne; El-Hamruni, Salima; Harrington, Ross W.; Waddell, Paul G.; Probert, Michael R. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 11 |
| Pages of publication | 2406 |
| a | 10.4741 ± 0.0005 Å |
| b | 13.8506 ± 0.0005 Å |
| c | 16.9368 ± 0.0007 Å |
| α | 90° |
| β | 101.401 ± 0.005° |
| γ | 90° |
| Cell volume | 2408.58 ± 0.18 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| 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 | 0.0865 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.823 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178744 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/55. |
4085571.cif |
| 140246 | 2015-07-05 | cif/ Updating files of 4085571, 4085572, 4085573, 4085574 Original log message: Adding full bibliography for 4085571--4085574.cif. |
4085571.cif |
| 132562 | 2015-02-28 | cif/ Adding structures of 4085571, 4085572, 4085573, 4085574 via cif-deposit CGI script. |
4085571.cif |
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Users of the data should acknowledge the original authors of the
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