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Information card for entry 4101555
Preview
| Coordinates | 4101555.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 7,7-Diallyl-5-hydroxymethyl-6-oxa-bicyclo[3.2.1] -1-carboxylic acid |
|---|---|
| Formula | C15 H26 O6 |
| Calculated formula | C15 H24 O5.802 |
| Title of publication | Distinct dynamic behaviors of water molecules in hydrated pores. |
| Authors of publication | Febles, Martín; Pérez-Hernandez, Natalia; Pérez, Cirilo; Rodríguez, Matías L; Foces-Foces, Concepción; Roux, María Victoria; Morales, Ezequiel Q; Buntkowsky, Gerd; Limbach, Hans-Heinrich; Martín, Julio D |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Journal issue | 31 |
| Pages of publication | 10008 - 10009 |
| a | 35.405 ± 0.005 Å |
| b | 35.405 ± 0.005 Å |
| c | 6.626 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7193 ± 1.4 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.1128 |
| Residual factor for significantly intense reflections | 0.0909 |
| Weighted residual factors for significantly intense reflections | 0.2387 |
| Weighted residual factors for all reflections included in the refinement | 0.2544 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178761 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/15. |
4101555.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101555.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101555.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' ) & |
4101555.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4101555.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4101555.cif |
| 396 | 2008-06-20 | Adding new CIF files from J-Am-Chem-Soc-2006/. |
4101555.cif |
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