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Information card for entry 4500421
Preview
| Coordinates | 4500421.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | benzene-1,3,5-tricarboxylic acid, 4,4'-Methylene bis(2,6-dimethylaniline), ethanol |
|---|---|
| Chemical name | benzene-1,3,5-tricarboxylic acid, 4,4'-Methylene bis(2,6-dimethylaniline), ethanol |
| Formula | C28 H34 N2 O7 |
| Calculated formula | C28 H34 N2 O7 |
| SMILES | OCC.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.Nc1c(cc(Cc2cc(c(N)c(c2)C)C)cc1C)C |
| Title of publication | Guest-Induced Isomerization of Net and Polymorphism in Trimesic Acid‒Arylamine Complexes |
| Authors of publication | Bhattacharya, Suman; Saha, Binoy K. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 2194 |
| a | 5.1537 ± 0.0003 Å |
| b | 16.5753 ± 0.0013 Å |
| c | 16.4182 ± 0.0012 Å |
| α | 102.806 ± 0.007° |
| β | 96.918 ± 0.006° |
| γ | 95.858 ± 0.006° |
| Cell volume | 1345.6 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1148 |
| Residual factor for significantly intense reflections | 0.0758 |
| Weighted residual factors for significantly intense reflections | 0.1989 |
| Weighted residual factors for all reflections included in the refinement | 0.2327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
4500421.cif |
| 179535 | 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 4/50/04. |
4500421.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500421.cif |
| 34488 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500419, 4500420, 4500421, 4500422, 4500423, 4500424, 4500425 via cif-deposit CGI script. |
4500421.cif |
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Users of the data should acknowledge the original authors of the
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