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Information card for entry 4318680
Preview
| Coordinates | 4318680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H68 Ca N2 O2 Si2 |
|---|---|
| Calculated formula | C38 H68 Ca N2 O2 Si2 |
| SMILES | [Ca](N(c1c(cccc1C(C)C)C(C)C)[Si](C)(C)C)(N(c1c(cccc1C(C)C)C(C)C)[Si](C)(C)C)([O]1CCCC1)[O]1CCCC1 |
| Title of publication | A Novel Group of Alkaline Earth Metal Amides: Syntheses and Characterization of M[N(2,6-iPr2C6H3)(SiMe3)]2(THF)2 (M = Mg, Ca, Sr, Ba) and the Linear, Two-Coordinate Mg[N(2,6-iPr2C6H3)(SiMe3)]2 |
| Authors of publication | Wilda Vargas; Ulrich Englich; Karin Ruhlandt-Senge |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 5602 - 5608 |
| a | 9.7074 ± 0.0001 Å |
| b | 20.9466 ± 0.0004 Å |
| c | 21.6242 ± 0.0003 Å |
| α | 73.573 ± 0.001° |
| β | 78.632 ± 0.001° |
| γ | 89.621 ± 0.001° |
| Cell volume | 4129.13 ± 0.11 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0902 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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. |
4318680.cif |
| 179266 | 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 4/31/86. |
4318680.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318680.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318680.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' ) & |
4318680.cif |
| 15401 | 2011-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4318680 via cif-deposit CGI script. |
4318680.cif |
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