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Information card for entry 2227934
Preview
| Coordinates | 2227934.cif |
|---|---|
| Structure factors | 2227934.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(3-methylphenolato-κ<i>O</i>)(nitrosyl-κ<i>N</i>)[tris(3,5- dimethylpyrazol-1-yl-κ<i>N</i>^2^)hydridoborato]molybdenum(II) |
|---|---|
| Formula | C29 H36 B Mo N7 O3 |
| Calculated formula | C29 H36 B Mo N7 O3 |
| SMILES | [BH]12n3[n]([Mo]([n]4n1c(cc4C)C)([n]1n2c(cc1C)C)(Oc1cccc(c1)C)(Oc1cccc(c1)C)N=O)c(cc3C)C |
| Title of publication | Bis(3-methylphenolato-κ<i>O</i>)(nitrosyl-κ<i>N</i>)[tris(3,5-dimethylpyrazol-1-yl-κ<i>N</i>^2^)hydridoborato]molybdenum(II) |
| Authors of publication | Nitek, Wojciech; Romańczyk, Piotr P.; Lubera, Tomasz; Włodarczyk, Andrzej J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m1239 - m1240 |
| a | 8.041 ± 0.005 Å |
| b | 13.562 ± 0.005 Å |
| c | 14.591 ± 0.005 Å |
| α | 86.103 ± 0.005° |
| β | 83.533 ± 0.005° |
| γ | 74.597 ± 0.005° |
| Cell volume | 1523.1 ± 1.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181200 (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 2/22/79. |
2227934.cif 2227934.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2227934.cif 2227934.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227934.cif 2227934.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. | 2227934.cif 2227934.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227934.cif 2227934.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227934.cif 2227934.hkl |
| 4971 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227934 via cif-deposit CGI script. |
2227934.cif |
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Users of the data should acknowledge the original authors of the
structural data.