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Information card for entry 4504241
Preview
| Coordinates | 4504241.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H27 N2 O P |
|---|---|
| Calculated formula | C30 H27 N2 O P |
| SMILES | P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.c1(c2ccc(N)cc2)ccc(cc1)N |
| Title of publication | Benzidine: A Co-Crystallization Agent for Proton Acceptors |
| Authors of publication | Rafilovich, Michal; Bernstein, Joel; Hickey, Magali B.; Tauber, Michael |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 9 |
| Pages of publication | 1777 |
| a | 11.074 ± 0.002 Å |
| b | 18.891 ± 0.003 Å |
| c | 12.097 ± 0.002 Å |
| α | 90° |
| β | 103.069 ± 0.005° |
| γ | 90° |
| Cell volume | 2465.1 ± 0.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0796 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1295 |
| Weighted residual factors for all reflections included in the refinement | 0.1515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504241.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4504241.cif |
| 174394 | 2016-01-12 | cif/4 Fixing some Z values and formulae |
4504241.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504241.cif |
| 44987 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504241 via cif-deposit CGI script. |
4504241.cif |
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Users of the data should acknowledge the original authors of the
structural data.