Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4110231
Preview
| Coordinates | 4110231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | guanidinium 4-tert-butylbenzenesulfonate |
|---|---|
| Formula | C11 H19.8 N3 O3.4 S |
| Calculated formula | C11 H19.8 N3 O3.4 S |
| SMILES | S(=O)(=O)([O-])c1ccc(cc1)C(C)(C)C.NC(=[NH2+])N.O |
| Title of publication | Architectural Diversity and Elastic Networks in Hydrogen-Bonded Host Frameworks: From Molecular Jaws to Cylinders |
| Authors of publication | Matthew J. Horner; K. Travis Holman; Michael D. Ward |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 14640 - 14660 |
| a | 12.3765 ± 0.0019 Å |
| b | 22.114 ± 0.003 Å |
| c | 56.385 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 15432 ± 4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.2184 |
| Residual factor for significantly intense reflections | 0.1318 |
| Weighted residual factors for significantly intense reflections | 0.2782 |
| Weighted residual factors for all reflections included in the refinement | 0.3244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4110231.cif |
| 178873 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/02. |
4110231.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110231.cif |
| 88088 | 2013-09-02 | smi/4 Adding SMILES with fixed common simple chemical species in subdir 4 |
4110231.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110231.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110231.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.