Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4500071
Preview
| Coordinates | 4500071.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C26 H24.667 N4 O0.333 |
|---|---|
| Calculated formula | C26 H24 N4 O0.333333 |
| SMILES | Nc1ccc(C(=C(c2ccc(N)cc2)c2ccc(N)cc2)c2ccc(N)cc2)cc1.O |
| Title of publication | Molecular Tectonics. Hydrogen-Bonded Networks Built from Tetra- and Hexaanilines |
| Authors of publication | Dominic Laliberté,; Thierry Maris; Eric Demers; Fatima Helzy; Mathieu Arseneault; James D. Wuest |
| Journal of publication | Cryst. Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Pages of publication | 1451 - 1456 |
| a | 32.927 ± 0.0017 Å |
| b | 9.33 ± 0.007 Å |
| c | 21.448 ± 0.003 Å |
| α | 90° |
| β | 99.103 ± 0.012° |
| γ | 90° |
| Cell volume | 6506 ± 5 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0898 |
| Residual factor for significantly intense reflections | 0.0837 |
| Weighted residual factors for significantly intense reflections | 0.1889 |
| Weighted residual factors for all reflections included in the refinement | 0.1907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4500071.cif |
| 179531 | 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 4/50/00. |
4500071.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4500071.cif |
| 93859 | 2014-01-18 | cif/4: Small fixes, mostly wrong Z-values/formulae. |
4500071.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4500071.cif |
| 26817 | 2011-09-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4500068, 4500069, 4500070, 4500071, 4500072 via cif-deposit CGI script. |
4500071.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.