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Information card for entry 4073808
Preview
| Coordinates | 4073808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | {Ba[CyNC(O)C(Ph2P=N-DIPP)2]}2.THF |
|---|---|
| Formula | C134 H156 Ba2 N6 O3 P4 |
| Calculated formula | C134 H156 Ba2 N6 O3 P4 |
| SMILES | [Ba]123([O]4[Ba]5([N](=P(C(=P(N1c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1)C(=NC1CCCCC1)[O]35)(c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)[N](=P(C(=P(N2c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1)C4=NC1CCCCC1)(c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Syntheses, Structures, and Reactivity of Barium Carbene Complexes with Chelating Bis-iminophosphorano Arms |
| Authors of publication | Orzechowski, Lars; Harder, Sjoerd |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 23 |
| Pages of publication | 5501 |
| a | 15.2106 ± 0.0008 Å |
| b | 17.7038 ± 0.0009 Å |
| c | 24.3033 ± 0.0012 Å |
| α | 89.555 ± 0.003° |
| β | 79.116 ± 0.003° |
| γ | 64.692 ± 0.003° |
| Cell volume | 5790.3 ± 0.5 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 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 | 0.0553 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4073808.cif |
| 176810 | 2016-02-21 | cif/4 Fixing Z values and formulae |
4073808.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4073808.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073808.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073808.cif |
| 46558 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073808 via cif-deposit CGI script. |
4073808.cif |
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Users of the data should acknowledge the original authors of the
structural data.