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Information card for entry 4319431
Preview
| Coordinates | 4319431.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H26 Mo N4 O6 |
|---|---|
| Calculated formula | C12 H26 Mo N4 O6 |
| Title of publication | N-Monofunctionalized 1,4,7-Triazacyclononane Macrocycles as Building Blocks in Inorganic Crystal Engineering |
| Authors of publication | Patrick C. McGowan; Thomas J. Podesta; Mark Thornton-Pett |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 1445 - 1453 |
| a | 7.0029 ± 0.0002 Å |
| b | 14.9415 ± 0.0006 Å |
| c | 17.2168 ± 0.0004 Å |
| α | 72.396 ± 0.0018° |
| β | 82.723 ± 0.002° |
| γ | 89.19 ± 0.002° |
| Cell volume | 1702.71 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0526 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4319431.cif |
| 179274 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/94. |
4319431.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4319431.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4319431.cif |
| 16163 | 2011-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4319431 via cif-deposit CGI script. |
4319431.cif |
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Users of the data should acknowledge the original authors of the
structural data.