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Information card for entry 2228349
Preview
| Coordinates | 2228349.cif |
|---|---|
| Structure factors | 2228349.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(4-hydroxybenzonitrileato)[hydrotris(3,5- dimethylpyrazolyl)borato]nitrosylmolybdenum(II)‒4-hydroxybenzonitrile‒ dichloromethane (1/1/1) |
|---|---|
| Formula | C37 H37 B Cl2 Mo N10 O4 |
| Calculated formula | C37 H37 B Cl2 Mo N10 O4 |
| SMILES | [Mo]12(Oc3ccc(cc3)C#N)(Oc3ccc(cc3)C#N)([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)N=O.ClCCl.Oc1ccc(C#N)cc1 |
| Title of publication | Bis(4-cyanophenolato)[hydrotris(3,5-dimethylpyrazolyl)borato]nitrosylmolybdenum(II)‒4-hydroxybenzonitrile‒dichloromethane (1/1/1) |
| Authors of publication | Kassim, Mohammad B.; McCleverty, Jon A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1541 - m1542 |
| a | 11.9792 ± 0.0019 Å |
| b | 12.63 ± 0.002 Å |
| c | 12.891 ± 0.002 Å |
| α | 90.12 ± 0.003° |
| β | 92.459 ± 0.003° |
| γ | 94.3 ± 0.003° |
| Cell volume | 1943.1 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1075 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1109 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181204 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/83. |
2228349.cif 2228349.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228349.cif 2228349.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228349.cif 2228349.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. | 2228349.cif 2228349.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228349.cif 2228349.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228349.cif 2228349.hkl |
| 5778 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228342, 2228343, 2228344, 2228345, 2228346, 2228347, 2228348, 2228349, 2228350, 2228351 via cif-deposit CGI script. |
2228349.cif |
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Users of the data should acknowledge the original authors of the
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