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Information card for entry 7001067
Preview
| Coordinates | 7001067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ((H3BPh2P)2C=Ca)2.THF.(Adamantylcyanide) |
|---|---|
| Formula | C83 H93 B4 Ca2 N O P4 |
| Calculated formula | C83 H93 B4 Ca2 N O P4 |
| SMILES | [Ca]123([C]([P]([BH2][H]1)(c1ccccc1)c1ccccc1)(=P([BH2][H]1)(c4ccccc4)c4ccccc4)[Ca]14([C]3([P]([BH2][H]2)(c1ccccc1)c1ccccc1)=P([BH2][H]4)(c1ccccc1)c1ccccc1)[N]#CC12CC3CC(C1)CC(C2)C3)[O]1CCCC1.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Calcium carbene complexes with boranophosphorano side-arms: CaC[P(Ph)2BH3]2 |
| Authors of publication | Orzechowski, Lars; Jansen, Georg; Lutz, Martin; Harder, Sjoerd |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 16 |
| Pages of publication | 2958 - 2964 |
| a | 24.407 ± 0.003 Å |
| b | 16.5805 ± 0.0018 Å |
| c | 20.474 ± 0.002 Å |
| α | 90° |
| β | 112.493 ± 0.006° |
| γ | 90° |
| Cell volume | 7655.1 ± 1.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1529 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.1269 |
| Weighted residual factors for all reflections included in the refinement | 0.1611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179688 (current) | 2016-03-24 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/10. |
7001067.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7001067.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7001067.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7001067.cif |
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