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Information card for entry 4313602
Preview
| Coordinates | 4313602.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C46 H48 N O5 P |
|---|---|
| Calculated formula | C46 H48 N O5 P |
| SMILES | P(c1c(C(=O)[O-])cccc1)(c1ccccc1)c1ccccc1.[NH+](Cc1c(O)c(cc(c1)C)C)(Cc1cc(cc(c1O)C)C)Cc1cc(cc(c1O)C)C |
| Title of publication | Influence of Hydrogen Bonding in Competition with Lattice Interactions on Carbonyl Coordination at Phosphorus. Implications for Phosphoryl Transfer Activated States1 |
| Authors of publication | A. Chandrasekaran; Natalya V. Timosheva; Roberta O. Day; Robert R. Holmes |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 3285 - 3292 |
| a | 11.1128 ± 0.0001 Å |
| b | 14.2208 ± 0.0002 Å |
| c | 13.1669 ± 0.0002 Å |
| α | 90 ± 0.0006° |
| β | 75.2424 ± 0.0005° |
| γ | 90 ± 0.0006° |
| Cell volume | 2012.16 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4313602.cif |
| 179198 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/36. |
4313602.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313602.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313602.cif |
| 6671 | 2011-01-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4313602 via cif-deposit CGI script. |
4313602.cif |
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Users of the data should acknowledge the original authors of the
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