Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7701339
Preview
Coordinates | 7701339.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H14 Cu F12 N4 O6 |
---|---|
Calculated formula | C22 H14 Cu F12 N4 O6 |
Title of publication | Exploring and predicting intermolecular binding preferences in crystalline Cu(ii) coordination complexes. |
Authors of publication | Kodrin, Ivan; Borovina, Mladen; Šmital, Luka; Valdés-Martínez, Jesús; Aakeröy, Christer B; Đaković, Marijana |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2019 |
a | 6.9635 ± 0.0012 Å |
b | 10.0912 ± 0.0014 Å |
c | 10.3229 ± 0.0016 Å |
α | 69.049 ± 0.014° |
β | 80.726 ± 0.014° |
γ | 83.957 ± 0.015° |
Cell volume | 667.68 ± 0.19 Å3 |
Cell temperature | 296 K |
Ambient diffraction temperature | 296 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0551 |
Residual factor for significantly intense reflections | 0.0461 |
Weighted residual factors for significantly intense reflections | 0.1261 |
Weighted residual factors for all reflections included in the refinement | 0.1309 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
219233 (current) | 2019-10-10 | cif/ Adding structures of 7701337, 7701338, 7701339, 7701340, 7701341, 7701342, 7701343, 7701344, 7701345, 7701346 via cif-deposit CGI script. |
7701339.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.