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Information card for entry 2105981
Preview
| Coordinates | 2105981.cif |
|---|---|
| Structure factors | 2105981.hkl |
| Original IUCr paper | HTML |
| Formula | C9 H23 Br2 Ca N3 O7 |
|---|---|
| Calculated formula | C9 H23 Br2 Ca N3 O7 |
| SMILES | [Ca]([OH2])(OC(=O)[C@H](C)[NH3+])(OC(=[O]1)[C@H](C)[NH3+])[O]=C([C@H](C)[NH3+])O[Ca]1([OH2])(OC(=O)[C@H](C)[NH3+])(OC(=O)[C@H](C)[NH3+])[O]=C([C@H](C)[NH3+])[O-].[Br-].[Br-].[Br-].[Br-].[Ca]([OH2])(OC(=O)[C@@H](C)[NH3+])(OC(=[O]1)[C@@H](C)[NH3+])[O]=C([C@@H](C)[NH3+])O[Ca]1([OH2])(OC(=O)[C@@H](C)[NH3+])(OC(=O)[C@@H](C)[NH3+])[O]=C([C@@H](C)[NH3+])[O-].[Br-].[Br-].[Br-].[Br-] |
| Title of publication | Enantiopure and racemic alanine as bridging ligands in Ca and Mn chain polymers |
| Authors of publication | Lamberts, Kevin; Möller, Andreas; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 989 - 998 |
| a | 4.8727 ± 0.0005 Å |
| b | 16.0701 ± 0.0017 Å |
| c | 23.129 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1811.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P c 21 n |
| Hall space group symbol | P -2n -2ac |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0601 |
| Weighted residual factors for all reflections included in the refinement | 0.0622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181878 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/59. |
2105981.cif 2105981.hkl |
| 180917 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/59. |
2105981.cif 2105981.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105981.cif 2105981.hkl |
| 128029 | 2014-12-02 | cif/ hkl/ Adding structures of 2105976, 2105977, 2105978, 2105979, 2105980, 2105981, 2105982, 2105983, 2105984, 2105985 via cif-deposit CGI script. |
2105981.cif 2105981.hkl |
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Users of the data should acknowledge the original authors of the
structural data.