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Information card for entry 2231984
Preview
| Coordinates | 2231984.cif |
|---|---|
| Structure factors | 2231984.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[1,3-bis(1-propyl-1<i>H</i>-benzimidazol-2-yl)-2-oxapropane]cadmium(II) dipicrate dimethylformamide monosolvate |
|---|---|
| Formula | C59 H63 Cd N15 O17 |
| Calculated formula | C59 H63 Cd N15 O17 |
| SMILES | [Cd]1234([O](Cc5n(c6c([n]25)cccc6)CCC)Cc2[n]3c3c(n2CCC)cccc3)[O](Cc2[n]1c1c(n2CCC)cccc1)Cc1[n]4c2c(n1CCC)cccc2.O=N(=O)c1cc(N(=O)=O)c([O-])c(c1)N(=O)=O.O=N(=O)c1cc(N(=O)=O)cc(c1[O-])N(=O)=O.C(=O)N(C)C |
| Title of publication | Bis[1,3-bis(1-propyl-1<i>H</i>-benzimidazol-2-yl)-2-oxapropane]cadmium(II) dipicrate dimethylformamide monosolvate |
| Authors of publication | Wu, Huilu; Kou, Fan; Jia, Fei; Liu, Bin; Yuan, Jingkun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | m1461 |
| a | 14.211 ± 0.006 Å |
| b | 14.997 ± 0.007 Å |
| c | 16.19 ± 0.007 Å |
| α | 94.207 ± 0.004° |
| β | 112.449 ± 0.004° |
| γ | 97.986 ± 0.004° |
| Cell volume | 3128 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.851 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181241 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/19. |
2231984.cif 2231984.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231984.cif 2231984.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231984.cif 2231984.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231984.cif 2231984.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231984.cif 2231984.hkl |
| 29272 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231984 via cif-deposit CGI script. |
2231984.cif |
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