Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4504561
Preview
Coordinates | 4504561.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H27 I N4 |
---|---|
Calculated formula | C10 H27 I N4 |
SMILES | [I-].N(C(C)C)C(=N\C(C)C)/NC(C)C.[NH4+] |
Title of publication | Hydrogen Bonding Motifs ofN,N‘,N‘ ‘-Trisubstituted Guanidinium Cations with Spherical and Rodlike Monoanions: Syntheses and Structures of I-, I3-, and SCN-Salts |
Authors of publication | Said, Farouq F.; Bazinet, Patrick; Ong, Tiow-Gan; Yap, Glenn P. A.; Richeson, Darrin S. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2006 |
Journal volume | 6 |
Journal issue | 1 |
Pages of publication | 258 |
a | 18.0542 ± 0.0009 Å |
b | 18.0542 ± 0.0009 Å |
c | 9.6549 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3147.1 ± 0.4 Å3 |
Cell temperature | 203 ± 2 K |
Ambient diffraction temperature | 203 ± 2 K |
Number of distinct elements | 4 |
Space group number | 86 |
Hermann-Mauguin space group symbol | P 42/n :2 |
Hall space group symbol | -P 4bc |
Residual factor for all reflections | 0.0496 |
Residual factor for significantly intense reflections | 0.0328 |
Weighted residual factors for significantly intense reflections | 0.0735 |
Weighted residual factors for all reflections included in the refinement | 0.0825 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
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/4504561.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.