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Information card for entry 2231694
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| Coordinates | 2231694.cif |
|---|---|
| Structure factors | 2231694.hkl |
| Original IUCr paper | HTML |
| Chemical name | {2,2'-[(2,2-Dimethylpropane-1,3-diyldinitrilo)bis(phenylmethylidyne)]diphenolato}nickel(II) |
|---|---|
| Formula | C31 H28 N2 Ni O2 |
| Calculated formula | C31 H28 N2 Ni O2 |
| SMILES | [Ni]123Oc4ccccc4C(=[N]2CC(C[N]3=C(c2ccccc2O1)c1ccccc1)(C)C)c1ccccc1 |
| Title of publication | {2,2'-[(2,2-Dimethylpropane-1,3-diyldinitrilo)bis(phenylmethylidyne)]diphenolato}nickel(II) |
| Authors of publication | Kargar, Hadi; Kia, Reza; Moghadam, Majid; Froozandeh, Fatemeh; Tahir, Muhammad Nawaz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1173 |
| a | 23.722 ± 0.003 Å |
| b | 9.4716 ± 0.0006 Å |
| c | 26.961 ± 0.004 Å |
| α | 90° |
| β | 124.319 ± 0.009° |
| γ | 90° |
| Cell volume | 5003.2 ± 1.2 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.224 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.0571 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.614 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (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 2/23/16. |
2231694.cif 2231694.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. |
2231694.cif 2231694.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2231694.cif 2231694.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231694.cif 2231694.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. | 2231694.cif 2231694.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231694.cif 2231694.hkl |
| 27829 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231694 via cif-deposit CGI script. |
2231694.cif |
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Users of the data should acknowledge the original authors of the
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