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Information card for entry 2233245
Preview
| Coordinates | 2233245.cif |
|---|---|
| Structure factors | 2233245.hkl |
| Original IUCr paper | HTML |
| Chemical name | {4,4'-Dimethyl-2,2'-[(2,2-dimethylpropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato}nickel(II) monohydrate |
|---|---|
| Formula | C21 H26 N2 Ni O3 |
| Calculated formula | C21 H26 N2 Ni O3 |
| SMILES | c12ccc(cc1C=[N]1[Ni]3(O2)[N](=Cc2c(ccc(c2)C)O3)CC(C)(C1)C)C.O |
| Title of publication | {4,4'-Dimethyl-2,2'-[(2,2-dimethylpropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato}nickel(II) monohydrate |
| Authors of publication | Kargar, Hadi; Kia, Reza; Sharafi, Zahra; Tahir, Muhammad Nawaz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | m82 |
| a | 13.3333 ± 0.0004 Å |
| b | 15.9424 ± 0.0005 Å |
| c | 9.9965 ± 0.0003 Å |
| α | 90° |
| β | 104.736 ± 0.001° |
| γ | 90° |
| Cell volume | 2055.01 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0418 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181254 (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 2/23/32. |
2233245.cif 2233245.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. |
2233245.cif 2233245.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2233245.cif 2233245.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233245.cif 2233245.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. | 2233245.cif 2233245.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233245.cif 2233245.hkl |
| 32306 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233245 via cif-deposit CGI script. |
2233245.cif |
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Users of the data should acknowledge the original authors of the
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