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Information card for entry 2300500
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| Coordinates | 2300500.cif |
|---|---|
| Structure factors | 2300500.hkl |
| Original paper (by DOI) | HTML |
| Common name | Cimetidine |
|---|---|
| Chemical name | N-Cyano-N'-methyl-N''-[2-((4-methyl-5-imidazolyl)-methylthio)ethyl]guanidine |
| Formula | C10 H16 N6 S |
| Calculated formula | C10 H16 N6 S |
| SMILES | S(Cc1c([nH]cn1)C)CCNC(=N\C#N)\NC |
| Title of publication | Cimetidine, C~10~H~16~N~6~S, form C: crystal structure and modelling of polytypes using the superspace approach |
| Authors of publication | Arakcheeva, Alla; Pattison, Philip; Bauer-Brandl, Annette; Birkedal, Henrik; Chapuis, Gervais |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2013 |
| Journal volume | 46 |
| Journal issue | 1 |
| Pages of publication | 99 - 107 |
| a | 82.904 ± 0.01 Å |
| b | 4.85 ± 0.001 Å |
| c | 18.76 ± 0.005 Å |
| α | 90° |
| β | 74.34 ± 0.01° |
| γ | 90° |
| Cell volume | 7263 ± 3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 all reflections | 0.0608 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0582 |
| Weighted residual factors for all reflections included in the refinement | 0.0713 |
| Goodness-of-fit parameter for significantly intense reflections | 4.15 |
| Goodness-of-fit parameter for all reflections included in the refinement | 4.54 |
| Diffraction radiation probe | synchrotron |
| Diffraction radiation wavelength | 0.8 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181919 (current) | 2016-04-06 | hkl/2/30/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/30/05 |
2300500.cif 2300500.hkl |
| 181326 | 2016-04-03 | hkl/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/30. |
2300500.cif 2300500.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2300500.cif 2300500.hkl |
| 132456 | 2015-02-26 | cif/ hkl/ Adding structures of 2300500 via cif-deposit CGI script. |
2300500.cif 2300500.hkl |
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Users of the data should acknowledge the original authors of the
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