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Information card for entry 4505336
Preview
| Coordinates | 4505336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C28 H36 N4 Na0 O21 S3 |
|---|---|
| Calculated formula | C28 H36 N4 O21 S3 |
| SMILES | S(=O)(=O)([O-])[O-].S(=O)(=O)(O)[O-].S(=O)(=O)(O)[O-].[NH3+]c1c(C(=O)O)cccc1.[NH3+]c1c(C(=O)O)cccc1.[NH3+]c1c(C(=O)O)cccc1.[NH3+]c1c(C(=O)O)cccc1.O |
| Title of publication | Formation of One-Dimensional Water Inside an Organic Solid: Supramolecular Architectures Derived by the Interaction of Aminobenzoic Acids with Nitrogen Bases and H2SO4† |
| Authors of publication | Banerjee, Subarna; Murugavel, Ramaswamy |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 545 |
| a | 7.47 ± 0.001 Å |
| b | 11.128 ± 0.001 Å |
| c | 22.552 ± 0.002 Å |
| α | 85.075 ± 0.007° |
| β | 88.712 ± 0.009° |
| γ | 72.509 ± 0.008° |
| Cell volume | 1781.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1103 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1453 |
| Weighted residual factors for all reflections included in the refinement | 0.1699 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
4505336.cif |
| 179588 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53. |
4505336.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505336.cif |
| 51392 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505334, 4505335, 4505336 via cif-deposit CGI script. |
4505336.cif |
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Users of the data should acknowledge the original authors of the
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