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Information card for entry 4346803
Preview
| Coordinates | 4346803.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H46 Cr2 N8 |
|---|---|
| Calculated formula | C48 H46 Cr2 N8 |
| SMILES | C1c2ccc3C(C)(C)c4n5c(cc4)C=[N]4c6cc(C)c(C)cc6[N]6=Cc7ccc8C(C)(C)c9n%10c(cc9)C=[N]([Cr]6%10n78)c6c(cc(c(c6)C)C)[N]=1[Cr]54n23.c1ccccc1 |
| Title of publication | Inter- versus Intramolecular Structural Manipulation of a Dichromium(II) Pacman Complex through Pressure Variation. |
| Authors of publication | Stevens, Charlotte J.; Prescimone, Alessandro; Tuna, Floriana; McInnes, Eric J. L.; Parsons, Simon; Morrison, Carole A.; Arnold, Polly L.; Love, Jason B. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 1 |
| Pages of publication | 214 - 220 |
| a | 20.5598 ± 0.0016 Å |
| b | 13.259 ± 0.0015 Å |
| c | 15.011 ± 0.0015 Å |
| α | 90° |
| β | 116.722 ± 0.005° |
| γ | 90° |
| Cell volume | 3655 ± 0.6 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Ambient diffracton pressure | 1600000 kPa |
| Number of distinct elements | 4 |
| 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 | 0.0747 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for all reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.0451 |
| Weighted residual factors for all reflections included in the refinement | 0.0451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0708 |
| Diffraction radiation wavelength | 0.4859 Å |
| Diffraction radiation type | Synchrotron-DiamondLightSourceBeamlineI19 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4346803.cif |
| 231990 | 2019-11-23 | cif/ Adding structures of 4346803 via cif-deposit CGI script. |
4346803.cif |
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Users of the data should acknowledge the original authors of the
structural data.