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Information card for entry 4310955
Preview
| Coordinates | 4310955.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H65 B N Ni O3 P3 S |
|---|---|
| Calculated formula | C68 H57 B N Ni O3 P3 S |
| SMILES | [Ni]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)Sc1ccc(cc1)N(=O)=O.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1 |
| Title of publication | Proton Transfer to Nickel-Thiolate Complexes. 2. Rate-Limiting Intramolecular Proton Transfer in the Reactions of [Ni(SC6H4R-4)(PhP{CH2CH2PPh2}2)]+ (R = NO2, Cl, H, Me, or MeO) |
| Authors of publication | Valerie Autissier; Pedro Martin Zarza; Athinoula Petrou; Richard A. Henderson; Ross W. Harrington; William C. Clegg |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 3106 - 3115 |
| a | 13.6285 ± 0.0006 Å |
| b | 14.2556 ± 0.0006 Å |
| c | 16.8955 ± 0.0007 Å |
| α | 100.676 ± 0.002° |
| β | 100.032 ± 0.002° |
| γ | 114.412 ± 0.002° |
| Cell volume | 2819.6 ± 0.2 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179148 (current) | 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 4/31/09. |
4310955.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310955.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310955.cif |
| 2447 | 2010-11-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4310955 via cif-deposit CGI script. |
4310955.cif |
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