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Information card for entry 4025805
Preview
| Coordinates | 4025805.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H20 O2 |
|---|---|
| Calculated formula | C16 H20 O2 |
| SMILES | c1ccc2c(OCCC)cccc2c1OCCC |
| Title of publication | A Systematic Study of Thermochromic Aromatic Donor-Acceptor Materials |
| Authors of publication | Paul M. Alvey; Joseph J. Reczek; Vincent Lynch; Brent L. Iverson |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 7682 - 7690 |
| a | 6.436 ± 0.002 Å |
| b | 7.537 ± 0.002 Å |
| c | 7.554 ± 0.003 Å |
| α | 71.507 ± 0.007° |
| β | 87.585 ± 0.007° |
| γ | 71.475 ± 0.008° |
| Cell volume | 328.8 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0522 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178437 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/58. |
4025805.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025805.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025805.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' ) & |
4025805.cif |
| 11610 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025805 via cif-deposit CGI script. |
4025805.cif |
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Users of the data should acknowledge the original authors of the
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