Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7040864
Preview
Coordinates | 7040864.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H28 Hg I2 N10 O4 |
---|---|
Calculated formula | C28 H28 Hg I2 N10 O4 |
SMILES | [Hg]1(I)(I)[n]2c3C(=O)N(C(=O)N(C)c3nc(c2C2=[N]1c1c(NC(c3nc4C(=O)N(C(=O)N(C)c4nc3C)C)(C)C2)cccc1)C)C |
Title of publication | Interactions between 2,4-bis-pteridine-1,5-benzodiazepine and group 12 dihalides: synthesis, spectral and XRD structural studies and theoretical calculations. |
Authors of publication | Illán-Cabeza, Nuria A; Jiménez-Pulido, Sonia B; Hueso-Ureña, Francisco; Peña-Ruiz, Tomás; Quirós-Olozábal, Miguel; Moreno-Carretero, Miguel N |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 44 |
Pages of publication | 17896 - 17909 |
a | 15.031 ± 0.005 Å |
b | 15.388 ± 0.005 Å |
c | 14.032 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3245.6 ± 1.9 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0509 |
Residual factor for significantly intense reflections | 0.0352 |
Weighted residual factors for significantly intense reflections | 0.0835 |
Weighted residual factors for all reflections included in the refinement | 0.0936 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.916 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7040864.html
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.