Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229191
Preview
Coordinates | 2229191.cif |
---|---|
Structure factors | 2229191.hkl |
Original IUCr paper | HTML |
Chemical name | Bis{tris[2-(2-oxidobenzylideneazaniumyl)ethyl]amine- κ^3^<i>O</i>,<i>O</i>',<i>O</i>''}calcium bis(perchlorate) acetonitrile disolvate |
---|---|
Formula | C58 H66 Ca Cl2 N10 O14 |
Calculated formula | C58 H66 Ca Cl2 N10 O14 |
SMILES | [Ca]1234(Oc5ccccc5C=[NH+]CCN(CC[NH+]=Cc5ccccc5O1)CC[NH+]=Cc1ccccc1O3)Oc1ccccc1C=[NH+]CCN(CC[NH+]=Cc1ccccc1O2)CC[NH+]=Cc1ccccc1O4.N#CC.[O-]Cl(=O)(=O)=O.N#CC.[O-]Cl(=O)(=O)=O |
Title of publication | Bis{tris[2-(2-oxidobenzylideneazaniumyl)ethyl]amine-κ^3^<i>O</i>,<i>O</i>',<i>O</i>''}calcium bis(perchlorate) acetonitrile disolvate |
Authors of publication | Kose, Muhammet; McKee, Vickie |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 2 |
Pages of publication | m149 |
a | 11.3469 ± 0.0007 Å |
b | 19.5307 ± 0.0012 Å |
c | 27.3178 ± 0.0016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6054 ± 0.6 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0479 |
Residual factor for significantly intense reflections | 0.039 |
Weighted residual factors for significantly intense reflections | 0.103 |
Weighted residual factors for all reflections included in the refinement | 0.1096 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2229191.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.