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Information card for entry 4506985
Preview
| Coordinates | 4506985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C67 H66 B4 F16 Fe2 N28 O4 |
|---|---|
| Calculated formula | C66 H54 Fe2 N24 |
| SMILES | c12cn3Cc4ccc(Cn5cc6c7cccc[n]7[Fe]789([n]%10ccccc%10c%10cn(Cc%11ccc(Cn%12cc%13c%14cccc[n]%14[Fe]%14([n]1n3)([n]1ccccc21)([n]1ccccc1c1cn(Cc2ccc(Cn3cc(c%15cccc[n]7%15)[n]9n3)cc2)n[n]%141)[n]%13n%12)cc%11)n[n]8%10)[n]6n5)cc4 |
| Title of publication | Solid-State Self-Assembly of Triazolylpyridine-Based Helicates and Mesocate: Control of the Metal‒Metal Distances |
| Authors of publication | Stevenson, Kristina A.; Melan, Caroline F. C.; Fleischel, Olivier; Wang, Ruiyao; Petitjean, Anne |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 5169 |
| a | 14.553 ± 0.003 Å |
| b | 14.553 ± 0.003 Å |
| c | 68.745 ± 0.016 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 12609 ± 5 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.0682 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1201 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179605 (current) | 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 4/50/69. |
4506985.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506985.cif |
| 71912 | 2013-01-21 | cif/ Adding structures of 4506985 via cif-deposit CGI script. |
4506985.cif |
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Users of the data should acknowledge the original authors of the
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