Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019572
Preview
Coordinates | 2019572.cif |
---|---|
Structure factors | 2019572.hkl |
Original IUCr paper | HTML |
Chemical name | Bis(1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol-κ^3^<i>O</i>^2^,<i>O</i>^4^,<i>O</i>^6^)sodium(I) iodide |
---|---|
Formula | C12 H30 I N6 Na O6 |
Calculated formula | C12 H30 I N6 Na O6 |
SMILES | C1(C(N)C(C(C(C1N)[OH]1)N)[OH]2)[OH][Na]1234[OH]C1C(C(C(C(C1N)[OH]3)N)[OH]4)N.[I-] |
Title of publication | Formation of lithium, sodium and potassium complexes with 1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol (taci) |
Authors of publication | Neis, Christian; Kradolfer, Thomas; Hegetschweiler, Kaspar |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 6 |
Pages of publication | 632 - 637 |
a | 10.9637 ± 0.0006 Å |
b | 10.9637 ± 0.0006 Å |
c | 14.3641 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 1495.28 ± 0.14 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 6 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 :H |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.0117 |
Residual factor for significantly intense reflections | 0.0117 |
Weighted residual factors for significantly intense reflections | 0.034 |
Weighted residual factors for all reflections included in the refinement | 0.034 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.218 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019572.cif 2019572.hkl |
180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019572.cif 2019572.hkl |
176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019572.cif 2019572.hkl |
119351 | 2014-07-05 | cif/ Updating files of 2019570, 2019571, 2019572 Original log message: Adding full bibliography for 2019570--2019572.cif. |
2019572.cif 2019572.hkl |
114582 | 2014-05-28 | cif/ hkl/ Adding structures of 2019570, 2019571, 2019572 via cif-deposit CGI script. |
2019572.cif 2019572.hkl |
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.