Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4103735
Preview
| Coordinates | 4103735.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C67 H89 N25 O8 S8 |
|---|---|
| Calculated formula | C67 H89 N25 O8 S8 |
| SMILES | c1(c(c2ccc(cc2)c2nc(nc(n2)N)N)c(cc(c1c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(c2nc(nc(n2)N)N)cc1.CS(C)=O.S(=O)(C)C.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O |
| 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 | 31.282 ± 0.015 Å |
| b | 24.617 ± 0.003 Å |
| c | 11.704 ± 0.009 Å |
| α | 90° |
| β | 108.302 ± 0.004° |
| γ | 90° |
| Cell volume | 8557 ± 8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1237 |
| Residual factor for significantly intense reflections | 0.089 |
| Weighted residual factors for significantly intense reflections | 0.1426 |
| Weighted residual factors for all reflections included in the refinement | 0.1474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178783 (current) | 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. |
4103735.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103735.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103735.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. |
4103735.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.