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Information card for entry 1508508
Preview
| Coordinates | 1508508.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H10 D3 N O5 |
|---|---|
| Calculated formula | C8 H10 D3 N O5 |
| Title of publication | Direct determination of the hydrogen bonding arrangement in anhydrous β-chitin by neutron fiber diffraction. |
| Authors of publication | Sawada, Daisuke; Nishiyama, Yoshiharu; Langan, Paul; Forsyth, V. Trevor; Kimura, Satoshi; Wada, Masahisa |
| Journal of publication | Biomacromolecules |
| Year of publication | 2012 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 288 - 291 |
| a | 4.819 ± 0.001 Å |
| b | 9.239 ± 0.002 Å |
| c | 10.384 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 97.16 ± 0.05° |
| Cell volume | 458.72 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 1 21 |
| Hall space group symbol | P 2c |
| Residual factor for all reflections | 0.4685 |
| Residual factor for significantly intense reflections | 0.2566 |
| Weighted residual factors for significantly intense reflections | 0.5303 |
| Weighted residual factors for all reflections included in the refinement | 0.6239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.8 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 1.4558 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508508.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
1508508.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508508.cif |
| 71767 | 2013-01-21 | cif/ Adding structures of 1508508 via cif-deposit CGI script. |
1508508.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.