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Information card for entry 4114386
Preview
| Coordinates | 4114386.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-(4-aminobenzyl)phenol |
|---|---|
| Formula | C13 H13 N O |
| Calculated formula | C13 H13 N O |
| SMILES | Oc1ccc(cc1)Cc1ccc(cc1)N |
| Title of publication | Correspondence between Molecular Functionality and Crystal Structures. Supramolecular Chemistry of a Family of Homologated Aminophenols |
| Authors of publication | Venu R. Vangala; Balakrishna R. Bhogala; Archan Dey; Gautam R. Desiraju; Charlotte K. Broder; Philip S. Smith; Raju Mondal; Judith A. K. Howard; Chick C. Wilson |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 14495 - 14509 |
| a | 5.918 ± 0.0012 Å |
| b | 19.213 ± 0.004 Å |
| c | 9.651 ± 0.0019 Å |
| α | 90° |
| β | 101.25 ± 0.03° |
| γ | 90° |
| Cell volume | 1076.3 ± 0.4 Å3 |
| Cell temperature | 12 ± 1 K |
| Ambient diffraction temperature | 12 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0793 |
| Residual factor for significantly intense reflections | 0.0791 |
| Weighted residual factors for significantly intense reflections | 0.223 |
| Weighted residual factors for all reflections included in the refinement | 0.2231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4114386.cif |
| 209450 | 2018-08-07 | cif/ Adding quotes around the values of the _atom_type_scat_source data item in entries 4114386, 7050083, 7050084. |
4114386.cif |
| 201982 | 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. |
4114386.cif |
| 178914 | 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 4/11/43. |
4114386.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114386.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
4114386.cif |
| 67699 | 2012-10-02 | cif/ Adding structures of 4114386 via cif-deposit CGI script. |
4114386.cif |
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Users of the data should acknowledge the original authors of the
structural data.