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Information card for entry 4504240
Preview
| Coordinates | 4504240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H35 N2 O3.5 S2 |
|---|---|
| Calculated formula | C36 H35 N2 O3.5 S2 |
| SMILES | S(c1ccccc1)(c1ccccc1)=O.S(c1ccccc1)(=O)c1ccccc1.c1(c2ccc(cc2)N)ccc(cc1)N.O.O |
| 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 | 36.415 ± 0.006 Å |
| b | 9.5649 ± 0.0015 Å |
| c | 24.719 ± 0.004 Å |
| α | 90° |
| β | 131.294 ± 0.004° |
| γ | 90° |
| Cell volume | 6468.8 ± 1.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1638 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1468 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
| 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. |
4504240.cif |
| 179577 | 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 4/50/42. |
4504240.cif |
| 176810 | 2016-02-21 | cif/4 Fixing Z values and formulae |
4504240.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504240.cif |
| 44986 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504240 via cif-deposit CGI script. |
4504240.cif |
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Users of the data should acknowledge the original authors of the
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