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Information card for entry 1544308
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| Coordinates | 1544308.cif |
|---|---|
| Structure factors | 1544308.hkl |
| Original IUCr paper | HTML |
| Common name | Creatinium-4-methylbenzenesulfonate |
|---|---|
| Chemical name | {Amino[(carboxymethyl)(methyl)amino]methylidene}azanium 4-methylbenzenesulfonate |
| Formula | C11 H17 N3 O5 S |
| Calculated formula | C11 H17 N3 O5 S |
| Title of publication | Creatinium 4-methylbenzenesulfonate |
| Authors of publication | Thayanithi, V.; Kumar, P. Praveen; Gunasekaran, B. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161622 |
| a | 7.1432 ± 0.0002 Å |
| b | 13.35 ± 0.0005 Å |
| c | 29.4794 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2811.21 ± 0.16 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187408 (current) | 2016-10-19 | cif/ hkl/ Adding structures of 1544308 via cif-deposit CGI script. |
1544308.cif 1544308.hkl |
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Users of the data should acknowledge the original authors of the
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