Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7243996
Preview
Coordinates | 7243996.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 | 19.7858 ± 0.0008 Å |
b | 9.397 ± 0.0005 Å |
c | 3.5684 ± 0.0002 Å |
α | 89.986 ± 0.004° |
β | 98.729 ± 0.004° |
γ | 89.982 ± 0.004° |
Cell volume | 655.78 ± 0.06 Å3 |
Cell temperature | 20 K |
Ambient diffraction temperature | 20 K |
Number of distinct elements | 4 |
Space group number | 1 |
Hermann-Mauguin space group symbol | C 1 |
Hall space group symbol | C 1 |
Residual factor for all reflections | 0.0537 |
Residual factor for significantly intense reflections | 0.0479 |
Weighted residual factors for significantly intense reflections | 0.0622 |
Weighted residual factors for all reflections included in the refinement | 0.0625 |
Goodness-of-fit parameter for significantly intense reflections | 3.96 |
Goodness-of-fit parameter for all reflections included in the refinement | 3.73 |
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. |
7243996.cif |
270990 | 2021-12-03 | cif/ Adding structures of 7243995, 7243996 via cif-deposit CGI script. |
7243996.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.