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Information card for entry 4122369
Preview
| Coordinates | 4122369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H34 Br2 Cl2 N4 O6 |
|---|---|
| Calculated formula | C39 H34 Br2 Cl2 N4 O6 |
| SMILES | Brc1ccc(c2ccc(Br)c3c2N(C)[C@]2(Oc4c(C=C2)cc(N(=O)=O)cc4)C3(C)C)c2N(C)[C@]3(Oc4c(C=C3)cc(N(=O)=O)cc4)C(c12)(C)C.ClCCl.Brc1ccc(c2ccc(Br)c3c2N(C)[C@@]2(Oc4c(C=C2)cc(N(=O)=O)cc4)C3(C)C)c2N(C)[C@@]3(Oc4c(C=C3)cc(N(=O)=O)cc4)C(c12)(C)C.ClCCl |
| Title of publication | Cyclic Kinetics during Thermal Equilibration of an Axially Chiral Bis-Spiropyran. |
| Authors of publication | Kundu, Pintu K.; Lerner, Avishai; Kučanda, Kristina; Leitus, Gregory; Klajn, Rafal |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 32 |
| Pages of publication | 11276 - 11279 |
| a | 14.512 ± 0.0005 Å |
| b | 22.916 ± 0.001 Å |
| c | 12.015 ± 0.0004 Å |
| α | 90° |
| β | 113.674 ± 0.009° |
| γ | 90° |
| Cell volume | 3659.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4122369.cif |
| 123042 | 2014-09-06 | cif/ Updating files of 4122367, 4122368, 4122369 Original log message: Adding full bibliography for 4122367--4122369.cif. |
4122369.cif |
| 121071 | 2014-08-02 | cif/ Adding structures of 4122369 via cif-deposit CGI script. |
4122369.cif |
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Users of the data should acknowledge the original authors of the
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