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Information card for entry 8102017
Preview
| Coordinates | 8102017.cif |
|---|
| Chemical name | tetraaqua-bis(norfloxacin)barium(II) 1,4-benzenedicarboxylate hydrate |
|---|---|
| Formula | C40 H48 Ba F2 N6 O15 |
| Calculated formula | C40 H48 Ba F2 N6 O15 |
| SMILES | [Ba]12(OC(=O)C3C(=[O]1)c1cc(F)c(N4CCNCC4)cc1N(C=3)CC)([OH2])([OH2])([OH2])([OH2])OC(=O)C1C(=[O]2)c2cc(F)c(N3CCNCC3)cc2N(C=1)CC.O.O=C([O-])c1ccc(cc1)C(=O)[O-] |
| Title of publication | Crystal structure of tetraaqua-bis(norfloxacin)barium(II) 1,4-benzenedicarboxylate hydrate, [Ba(H~2~O)~4~(C~16~H~17~FN~3~O~3~)~2~][C~6~H~4~(COO)~2~] · H~2~O |
| Authors of publication | An, Z.; Wang, R.-S. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 3 |
| Pages of publication | 372 - 374 |
| a | 12.305 ± 0.0012 Å |
| b | 12.4716 ± 0.0012 Å |
| c | 16.591 ± 0.002 Å |
| α | 101.92 ± 0.002° |
| β | 104.63 ± 0.002° |
| γ | 111.703 ± 0.001° |
| Cell volume | 2157.8 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0561 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1664 |
| Weighted residual factors for all reflections included in the refinement | 0.1698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102017.cif |
| 107950 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102017.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102017.cif |
| 12756 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8102017 via cif-deposit CGI script. |
8102017.cif |
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