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Information card for entry 4103734
Preview
| Coordinates | 4103734.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H106 N20 O12 S12 |
|---|---|
| Calculated formula | C66 H106 N20 O12 S12 |
| Title of publication | Engineering Hydrogen-Bonded Molecular Crystals Built from Derivatives of Hexaphenylbenzene and Related Compounds |
| Authors of publication | Kenneth E. Maly; Thierry Maris; James D. Wuest |
| Journal of publication | J. Am. Chem. Soc. |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 4306 - 4322 |
| a | 8.975 ± 0.0003 Å |
| b | 22.7525 ± 0.0006 Å |
| c | 21.9316 ± 0.0008 Å |
| α | 90° |
| β | 101.498 ± 0.001° |
| γ | 90° |
| Cell volume | 4388.6 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0721 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for significantly intense reflections | 0.1491 |
| Weighted residual factors for all reflections included in the refinement | 0.1503 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103734.cif |
| 178783 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/37. |
4103734.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103734.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103734.cif |
| 26782 | 2011-09-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4103730, 4103731, 4103732, 4103733, 4103734, 4103735, 4103736, 4103737, 4103738 via cif-deposit CGI script. |
4103734.cif |
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Users of the data should acknowledge the original authors of the
structural data.