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Information card for entry 2105029
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| Coordinates | 2105029.cif |
|---|---|
| Structure factors | 2105029.hkl |
| Original IUCr paper | HTML |
| Common name | Diisopropyl oxalate |
|---|---|
| Formula | C8 H14 O4 |
| Calculated formula | C8 H14 O4 |
| SMILES | CC(OC(=O)C(=O)OC(C)C)C |
| Title of publication | Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding |
| Authors of publication | Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | 525 - 534 |
| a | 4.3575 ± 0.0012 Å |
| b | 9.949 ± 0.003 Å |
| c | 11.384 ± 0.003 Å |
| α | 90° |
| β | 92.483 ± 0.005° |
| γ | 90° |
| Cell volume | 493.1 ± 0.2 Å3 |
| Cell temperature | 210 K |
| Ambient diffraction temperature | 210 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0585 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180909 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/50. |
2105029.cif 2105029.hkl |
| 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. |
2105029.cif 2105029.hkl |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
2105029.cif 2105029.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105029.cif 2105029.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2105029.cif 2105029.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2105029.cif 2105029.hkl |
| 31763 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2105022, 2105023, 2105024, 2105025, 2105026, 2105027, 2105028, 2105029, 2105030, 2105031, 2105032, 2105033, 2105034, 2105035, 2105036, 2105037, 2105038, 2105039, 2105040 via cif-deposit CGI script. |
2105029.cif |
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Users of the data should acknowledge the original authors of the
structural data.