Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4504982
Preview
| Coordinates | 4504982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H26 N4 O12 P4 |
|---|---|
| Calculated formula | C14 H26 N4 O12 P4 |
| SMILES | P(=O)([O-])(O)C[NH2+]CP(=O)(O)[O-].P(=O)(O)([O-])C[NH2+]CP(=O)([O-])O.[nH+]1c(cccc1)c1[nH+]cccc1 |
| Title of publication | Crystal Engineered Acid‒Base Complexes with 2D and 3D Hydrogen Bonding Systems Using a Bisphosphonic Acid as the Building Block |
| Authors of publication | Kong, Deyuan; McBee, Jennifer L.; Clearfield, Abraham |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | 643 - 649 |
| a | 10.8497 ± 0.0008 Å |
| b | 12.8209 ± 0.001 Å |
| c | 17.2248 ± 0.0014 Å |
| α | 105.195 ± 0.001° |
| β | 90.871 ± 0.001° |
| γ | 98.22 ± 0.001° |
| Cell volume | 2285 ± 0.3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210354 (current) | 2018-09-02 | cif/4/ Updating bibliography in entries 4504980-4504983, 4511547. Marking entry 4511547 as a duplicate of entry 4504982. |
4504982.cif |
| 179584 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/49. |
4504982.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504982.cif |
| 102833 | 2014-02-24 | cif/4 Fixing several formula and Z values. |
4504982.cif |
| 50092 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504982 via cif-deposit CGI script. |
4504982.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.