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Information card for entry 7243995
Preview
| Coordinates | 7243995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4,4'-dinitrobiphenyl:biphenyl |
|---|---|
| Formula | C10 H7 N O2 |
| Calculated formula | C24 H18 N2 O4 |
| Title of publication | Une étude cristallographique: superspace description of a commensurate composite cocrystal of 4,4′-dinitrobiphenyl and biphenyl |
| Authors of publication | Rekis, Toms; Ramakrishnan, Sitaram; Kotla, Surya Rohith; Bao, Jin-Ke; Eisele, Claudio; Schönleber, Andreas; Noohinejad, Leila; Paulmann, Carsten; Tolkiehn, Martin; van Smaalen, Sander |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| Journal volume | 24 |
| Journal issue | 3 |
| Pages of publication | 512 - 517 |
| a | 19.7947 ± 0.0004 Å |
| b | 9.4219 ± 0.0002 Å |
| c | 3.5826 ± 0.0001 Å |
| α | 90 ± 0.0016° |
| β | 98.7506 ± 0.0016° |
| γ | 90 ± 0.0017° |
| Cell volume | 660.39 ± 0.03 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for significantly intense reflections | 4.4 |
| Goodness-of-fit parameter for all reflections included in the refinement | 4.14 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.5 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272641 (current) | 2022-02-04 | cif/ Updating files of 7243995, 7243996 Original log message: Adding full bibliography for 7243995--7243996.cif. |
7243995.cif |
| 270990 | 2021-12-03 | cif/ Adding structures of 7243995, 7243996 via cif-deposit CGI script. |
7243995.cif |
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Users of the data should acknowledge the original authors of the
structural data.