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Information card for entry 4001564
Preview
| Coordinates | 4001564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H13 Br2 N3 |
|---|---|
| Calculated formula | C6 H13 Br2 N3 |
| SMILES | [NH3+]CCCn1c[nH+]cc1.[Br-].[Br-] |
| Title of publication | Novel ⟨ 110⟩ -Oriented Organic−Inorganic Perovskite Compound Stabilized byN-(3-Aminopropyl)imidazole with Improved Optical Properties |
| Authors of publication | Li, Y. Y.; Lin, C. K.; Zheng, G. L.; Cheng, Z. Y.; You, H.; Wang, W. D.; Lin, J. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2006 |
| Journal volume | 18 |
| Journal issue | 15 |
| Pages of publication | 3463 |
| a | 20.0844 ± 0.0019 Å |
| b | 7.9836 ± 0.0008 Å |
| c | 13.0105 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2086.2 ± 0.3 Å3 |
| Cell temperature | 466 ± 2 K |
| Ambient diffraction temperature | 466 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001564.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001564.cif |
| 170537 | 2015-11-25 | cif/4 Fixing Z and Z' values and formulae |
4001564.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4001564.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001564.cif |
| 47631 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001564 via cif-deposit CGI script. |
4001564.cif |
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