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Information card for entry 2100482
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Coordinates | 2100482.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | rac-1,2-dicyclohexylethane-1,2-diol |
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Formula | C14 H26 O2 |
Calculated formula | C14 H26 O2 |
Title of publication | S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule |
Authors of publication | Patrick, Brian O.; Brock, Carolyn Pratt |
Journal of publication | Acta Crystallographica, Section B: Structural Science |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 3 |
Pages of publication | 488 - 497 |
a | 23.161 ± 0.005 Å |
b | 11.584 ± 0.003 Å |
c | 10.973 ± 0.002 Å |
α | 90° |
β | 106.1 ± 0.02° |
γ | 90° |
Cell volume | 2828.6 ± 1.1 Å3 |
Cell temperature | 173 ± 1 K |
Ambient diffraction temperature | 173 ± 1 K |
Number of distinct elements | 3 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.064 |
Residual factor for significantly intense reflections | 0.047 |
Weighted residual factors for significantly intense reflections | 0.109 |
Weighted residual factors for all reflections included in the refinement | 0.118 |
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 | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
210925 (current) | 2018-09-13 | cif/2/10/ Updating bibliography in entries 2100479-2100482, 2105708-2105711. Marking entries 2105708-2105711 as duplicates of entries 2100479-2100482. |
2100482.cif |
176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2100482.cif |
130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
2100482.cif |
91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2100482.cif |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2100482.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' ) & |
2100482.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. |
2100482.cif |
321 | 2008-03-30 | Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr. |
2100482.cif |
156 | 2008-02-24 | Depositing the processed CIF files from the Acta-Cryst-B-2006/ issues 3-6. |
2100482.cif |
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Users of the data should acknowledge the original authors of the
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