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Information card for entry 1505699
Preview
Coordinates | 1505699.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | 1-H-pyrrole-2-carboxylic acid amide |
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Formula | C5 H6 N2 O |
Calculated formula | C5 H6 N2 O |
SMILES | O=C(N)c1[nH]ccc1 |
Title of publication | Heteronuclear intermolecular resonance-assisted hydrogen bonds. The structure of pyrrole-2-carboxamide (PyCa). |
Authors of publication | Grabowski, SÅ‚awomir J; Dubis, Alina T.; Palusiak, Marcin; Leszczynski, Jerzy |
Journal of publication | The journal of physical chemistry. B |
Year of publication | 2006 |
Journal volume | 110 |
Journal issue | 12 |
Pages of publication | 5875 - 5882 |
a | 14.138 ± 0.004 Å |
b | 5.0768 ± 0.0018 Å |
c | 14.813 ± 0.005 Å |
α | 90° |
β | 99.545 ± 0.002° |
γ | 90° |
Cell volume | 1048.5 ± 0.6 Å3 |
Cell temperature | 293 ± 1 K |
Ambient diffraction temperature | 293 ± 1 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for significantly intense reflections | 0.0277 |
Weighted residual factors for all reflections included in the refinement | 0.0777 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.877 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505699.cif |
176729 | 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. |
1505699.cif |
130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1505699.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505699.cif |
47669 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505699 via cif-deposit CGI script. |
1505699.cif |
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Users of the data should acknowledge the original authors of the
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