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Information card for entry 4323117
Preview
| Coordinates | 4323117.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H68 Mo2 N2 O6 P2 S4 |
|---|---|
| Calculated formula | C42 H68 Mo2 N2 O6 P2 S4 |
| SMILES | [Mo]12([S]([Mo]3([S]2C(S3)[P+](C2CCCCC2)(C2CCCCC2)C2CCCCC2)(N=O)(C#[O])C#[O])C(S1)[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(N=O)(C#[O])C#[O] |
| Title of publication | Intramolecular Interactions Leading to Quasicubane Cages. Crystal Structure of [Mo2(NO)2(CO)4{μ-κ2;κ1-S2C(H)PCy3}2] |
| Authors of publication | Daniel Miguel; Víctor Riera; Mei Wang; Claudette Bois; Sabine Halut |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1998 |
| Journal volume | 37 |
| Pages of publication | 5944 - 5947 |
| a | 16.17 ± 0.005 Å |
| b | 12.878 ± 0.003 Å |
| c | 23.391 ± 0.006 Å |
| α | 90° |
| β | 90.952° |
| γ | 90° |
| Cell volume | 4870 ± 2 Å3 |
| Cell temperature | 294 K |
| Ambient diffraction temperature | 294 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0399 |
| Goodness-of-fit parameter for significantly intense reflections | 1.3076 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4323117.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4323117.cif |
| 131566 | 2015-02-08 | cif/ Changing empty string values "' '" into "." in range 4. In case of "_symmetry_cell_setting" tag values were added after consulting the original papers. |
4323117.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4323117.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4323117.cif |
| 22079 | 2011-07-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4323117 via cif-deposit CGI script. |
4323117.cif |
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