Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4320659
Preview
| Coordinates | 4320659.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H68 Br6 Cd3 N14 O3 |
|---|---|
| Calculated formula | C40 H60 Br6 Cd3 N14 O3 |
| SMILES | c1cc2cc3c4[n](ccc(c4)CNCC[NH]4CC[NH]5CC[NH]6CC[NH](C2)[Cd]456(Br)Br)[Cd]2([n]13)(Br)([n]1ccc3cc1c1[n]2ccc(c1)CNCC[NH]1CC[NH]2CC[NH]4CC[NH](C3)[Cd]124(Br)Br)Br.O.O.O |
| Title of publication | Cd(II) and Pb(II) Complexation by Dipyridine-Containing Macrocycles with Different Molecular Architecture. Effect of Complex Protonation on Metal Coordination Environment |
| Authors of publication | Paloma Arranz; Carla Bazzicalupi; Andrea Bencini; Antonio Bianchi; Samuele Ciattini; Patrizia Fornasari; Claudia Giorgi; Barbara Valtancoli |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 6383 - 6389 |
| a | 17.504 ± 0.009 Å |
| b | 21.94 ± 0.001 Å |
| c | 15.726 ± 0.001 Å |
| α | 90° |
| β | 117.37 ± 0.05° |
| γ | 90° |
| Cell volume | 5363 ± 4 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.2832 |
| Residual factor for significantly intense reflections | 0.0972 |
| Weighted residual factors for significantly intense reflections | 0.2591 |
| Weighted residual factors for all reflections included in the refinement | 0.3473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179309 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/06. |
4320659.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4320659.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4320659.cif |
| 17855 | 2011-04-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4320659 via cif-deposit CGI script. |
4320659.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.