Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8103190
Preview
| Coordinates | 8103190.cif |
|---|
| Formula | C12 H24 B Cu F4 N5 O3 |
|---|---|
| Calculated formula | C12 H24 B Cu F4 N5 O3 |
| SMILES | [Cu]123([N](CC[NH2]1)(CC[NH2]2)CC[NH2]3)[n]1cccc(c1)C(=O)[O-].[B](F)(F)(F)[F-].O |
| Title of publication | Crystal structure of (tris(2-aminoethyl)amine-N,N',N'')-(nicotinate-N)copper(II) tetrafluoroborate hydrate, [Cu(C6H18N4)(C6H4NO2)][BF4] • H2O |
| Authors of publication | Mei-Ye Jia; Hong-Yu Zhou; Shuang-Yan Wang; Feng-Mei Nie |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 4 |
| Pages of publication | 608 |
| a | 15.1807 ± 0.0002 Å |
| b | 8.4114 ± 0.0001 Å |
| c | 28.6983 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3664.51 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8103190.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103190.cif |
| 125696 | 2014-10-22 | cif/8 Fixing a few Z values and formulae |
8103190.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103190.cif |
| 32533 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 8103190 via cif-deposit CGI script. |
8103190.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.