Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4318461
Preview
| Coordinates | 4318461.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H35 Mo N5 Se4 |
|---|---|
| Calculated formula | C26 H38 Mo N5 Se4 |
| SMILES | [Mo]123456([c]7([c]3([c]4([c]2([c]17C)C)C)C)C)([Se]C(=C(C#N)C#N)[Se]5)[Se]C(=C(C#N)C#N)[Se]6.[N+](CC)(CC)(CC)CC |
| Title of publication | Synthesis and Reactions of Group 6 Metal Half-Sandwich Complexes of 2,2-Dicyanoethylene-1,1-dichalcogenolates [(Cp*)M{E2CC(CN)2}2]- (M = Mo, W; E = S, Se) |
| Authors of publication | Maochun Hong; Rong Cao; Hiroyuki Kawaguchi; Kazuyuki Tatsumi |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 4824 - 4833 |
| a | 21.821 ± 0.004 Å |
| b | 21.281 ± 0.001 Å |
| c | 7.4857 ± 0.0006 Å |
| α | 90° |
| β | 103.125 ± 0.002° |
| γ | 90° |
| Cell volume | 3385.3 ± 0.7 Å3 |
| Cell temperature | 273.2 K |
| Ambient diffraction temperature | 273.2 K |
| Number of distinct elements | 5 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0891 |
| Residual factor for significantly intense reflections | 0.0891 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.321 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4318461.cif |
| 134283 | 2015-03-24 | cif/ (antanas@echidna.ibt.lt) Replaced '_reflns_observed_expression', '_atom_type_scat_imag' and '_atom_site_calc_flags' tags with their correct tag counterparts ('_reflns_threshold_expression', '_atom_type_scat_dispersion_imag', '_atom_site_calc_flag'). The following command was used on the CIFs containing the tags: xargs -n1 -I{} sh -c 'cif_correct_tags --r cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst {} | cif_filter -h {} | sponge {}' A total of 124 files were changed. |
4318461.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318461.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318461.cif |
| 15175 | 2011-03-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4318461 via cif-deposit CGI script. |
4318461.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.