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Information card for entry 8103211
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| Coordinates | 8103211.cif |
|---|
| Formula | C36 H41 N3 Ni O8 |
|---|---|
| Calculated formula | C36 H41 N3 Ni O8 |
| SMILES | [Ni]12(OC(=O)c3ccc(cc3)/C=C/c3ccc(C(=O)[O-])cc3)([NH]3CC[NH]1CC[NH]2Cc1c(cccc1)OCCOc1c(cccc1)C3)([OH2])[OH2] |
| Title of publication | Crystal structure of diaqua(biphenylethene-4,4'-dicarboxylato-?O)-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane-?3N,N',N'')nickel(II), Ni(H2O)2(C16H10O4)(C20H27N3O2) |
| Authors of publication | Hong-Ye Bai; Jian-Fang Ma |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 4 |
| Pages of publication | 563 |
| a | 15.193 ± 0.003 Å |
| b | 19.503 ± 0.004 Å |
| c | 11.983 ± 0.003 Å |
| α | 90° |
| β | 111.088 ± 0.009° |
| γ | 90° |
| Cell volume | 3312.9 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0903 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8103211.cif |
| 176728 | 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. |
8103211.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103211.cif |
| 32553 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 8103211 via cif-deposit CGI script. |
8103211.cif |
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