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Information card for entry 4318407
Preview
| Coordinates | 4318407.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H40 N6 O4 Pb S2 |
|---|---|
| Calculated formula | C28 H40 N6 O4 Pb S2 |
| SMILES | C1C[O]2CC[O]3CC[N]4(Cc5c(cccc5)[NH2]5)CC[O]6CC[O]7CC[N]18Cc1c(cccc1)[NH2][Pb]2345678.C(#N)[S-].C(#N)[S-] |
| Title of publication | Lead(II) Complexes with Macrocyclic Receptors Derived from 4,13-Diaza-18-crown-6 |
| Authors of publication | David Esteban; Fernando Avecilla; Carlos Platas-Iglesias; Jose Mahía; Andrés de Blas; Teresa Rodríguez-Blas |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 4337 - 4347 |
| a | 7.958 ± 0.0002 Å |
| b | 10.2778 ± 0.0002 Å |
| c | 11.4938 ± 0.0002 Å |
| α | 68.257 ± 0.001° |
| β | 71.202 ± 0.001° |
| γ | 68.324 ± 0.001° |
| Cell volume | 792.52 ± 0.03 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4318407.cif |
| 179264 | 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 4/31/84. |
4318407.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318407.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318407.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4318407.cif |
| 15120 | 2011-03-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4318407 via cif-deposit CGI script. |
4318407.cif |
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