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Information card for entry 8103210
Preview
| Coordinates | 8103210.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H47 N3 Ni O9 |
|---|---|
| Calculated formula | C38 H47 N3 Ni O9 |
| SMILES | [Ni]12(OC(=O)/C=C/c3ccccc3)([OH2])([OH2])[NH]3CC[NH]1CC[NH]2Cc1c(cccc1)OCCOc1c(cccc1)C3.C(=O)(/C=C/c1ccccc1)[O-].O |
| Title of publication | Crystal structure of diaqua-cinnamate-κO-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane-κ^3^N,N',N'')nickel(II) cinnamate hydrate, [Ni(H2O)2(C9H7O2)(C20H27N3O2)](C9H7O2) · H2O |
| Authors of publication | Bai, Hong-Ye; Ma, Jian-Fang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 4 |
| Pages of publication | 561 |
| a | 10.267 ± 0.002 Å |
| b | 12.421 ± 0.004 Å |
| c | 30.146 ± 0.009 Å |
| α | 90° |
| β | 97.082 ± 0.01° |
| γ | 90° |
| Cell volume | 3815.1 ± 1.8 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0948 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1427 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275105 (current) | 2022-05-06 | cif/8/10/32/ Updated bibliographic information in entry 8103210. |
8103210.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8103210.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. |
8103210.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103210.cif |
| 32552 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 8103210 via cif-deposit CGI script. |
8103210.cif |
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