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Information card for entry 4107594
Preview
| Coordinates | 4107594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | dmc4abr |
|---|---|
| Formula | C48 H60 Br4 Cl4 |
| Calculated formula | C48 H60 Br4 Cl4 |
| SMILES | BrCc1c(c2c(c(c1C)Cc1c(c(Cc3c(c(Cc4c(c(C2)c(c(CBr)c4C)C)C)c(c(CBr)c3C)C)C)c(c(CBr)c1C)C)C)C)C.ClCCCl.ClCCCl |
| Title of publication | Induced Fit Interanion Discrimination by Binding-Induced Excimer Formation |
| Authors of publication | Maria H. Filby; Sara Jane Dickson; Nelsi Zaccheroni; Luca Prodi; Sara Bonacchi; Marco Montalti; Martin J. Paterson; Terry D. Humphries; Claudio Chiorboli; Jonathan W. Steed |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 4105 - 4113 |
| a | 15.3492 ± 0.0003 Å |
| b | 17.765 ± 0.0004 Å |
| c | 34.5444 ± 0.0007 Å |
| α | 90° |
| β | 90.028 ± 0.001° |
| γ | 90° |
| Cell volume | 9419.5 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.1365 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1291 |
| Weighted residual factors for all reflections included in the refinement | 0.1537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4107594.cif |
| 178821 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75. |
4107594.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107594.cif |
| 55280 | 2012-05-04 | cif/ Adding structures of 4107594 via cif-deposit CGI script. |
4107594.cif |
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Users of the data should acknowledge the original authors of the
structural data.