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Information card for entry 7031836
Preview
| Coordinates | 7031836.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H101 B N10 Ni2 O3 S2 |
|---|---|
| Calculated formula | C72 H101 B N10 Ni2 O3 S2 |
| SMILES | O=C(N[C@@H](C)C1=[O][Ni]2345[S]6[Ni]789([S]2c2c%10C[N]5(CC[N]4(CC[N]3(Cc3c6c(cc(c3)C(C)(C)C)C[N]9(CC[N]8(CC[N]7(Cc2cc(c%10)C(C)(C)C)C)C)C)C)C)C)O1)[C@@H](N)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC |
| Title of publication | Selective complexation of α-amino acids and simple peptides via their carboxylate groups. |
| Authors of publication | Schnitter, Roland; Gallego, Daniel; Kersting, Berthold |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 36 |
| Pages of publication | 13637 - 13648 |
| a | 14.872 ± 0.003 Å |
| b | 16.889 ± 0.003 Å |
| c | 17.068 ± 0.003 Å |
| α | 97.83 ± 0.03° |
| β | 105.66 ± 0.03° |
| γ | 115.48 ± 0.03° |
| Cell volume | 3565.9 ± 1.9 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0729 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0646 |
| Weighted residual factors for all reflections included in the refinement | 0.0693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.718 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180024 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/18. |
7031836.cif |
| 123461 | 2014-09-08 | cif/ Updating files of 7031834, 7031835, 7031836 Original log message: Adding full bibliography for 7031834--7031836.cif. |
7031836.cif |
| 120983 | 2014-07-31 | cif/ Adding structures of 7031834, 7031835, 7031836 via cif-deposit CGI script. |
7031836.cif |
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