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Information card for entry 4315363
Preview
| Coordinates | 4315363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H42 Cl2 Mg N10 O8 |
|---|---|
| Calculated formula | C30 H42 Cl2 Mg N10 O8 |
| SMILES | C1[NH]2[Mg]3456[NH](CC[N]3(CCC2)Cc2cn(Cc3ccccc3)n[n]24)CCC[N]5(C1)Cc1cn(Cc2ccccc2)n[n]16.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Cyclam-Based "Clickates": Homogeneous and Heterogeneous Fluorescent Sensors for Zn(II) |
| Authors of publication | Emiliano Tamanini; Kevin Flavin; Majid Motevalli; Silvia Piperno; Levi A. Gheber; Matthew H. Todd; Michael Watkinson |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 3789 - 3800 |
| a | 10.28 ± 0.0003 Å |
| b | 16.8608 ± 0.0005 Å |
| c | 11.0033 ± 0.0002 Å |
| α | 90° |
| β | 114.852 ± 0.001° |
| γ | 90° |
| Cell volume | 1730.58 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1254 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
4315363.cif |
| 179233 | 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 4/31/53. |
4315363.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4315363.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4315363.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' ) & |
4315363.cif |
| 8518 | 2011-02-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4315363 via cif-deposit CGI script. |
4315363.cif |
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