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Information card for entry 4500072
Preview
| Coordinates | 4500072.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C46 H52 N6 O7 |
|---|---|
| Calculated formula | C46 H52 N6 O7 |
| SMILES | C(COc1ccc(N)cc1)(COc1ccc(N)cc1)(COc1ccc(N)cc1)COCC(COc1ccc(N)cc1)(COc1ccc(N)cc1)COc1ccc(N)cc1 |
| 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 | 6.0353 ± 0.0002 Å |
| b | 24.6349 ± 0.0006 Å |
| c | 28.1607 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4186.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1408 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
4500072.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. |
4500072.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4500072.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4500072.cif |
| 26817 | 2011-09-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4500068, 4500069, 4500070, 4500071, 4500072 via cif-deposit CGI script. |
4500072.cif |
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Users of the data should acknowledge the original authors of the
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