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Information card for entry 7052430
Preview
| Coordinates | 7052430.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Ni-3B |
|---|---|
| Formula | C36 H32 N4 Ni |
| Calculated formula | C36 H32 N4 Ni |
| SMILES | [Ni]123n4c(C(=c5[n]3c(c3[n]2c(=C(c2n1ccc2)c1c(C)cc(C)cc1C)cc3)cc5)c1c(C)cc(C)cc1C)ccc4 |
| Title of publication | Preparation of α,β-unsubstituted meso-arylbidipyrrins via metal-templated, oxidative coupling of dipyrrins |
| Authors of publication | Hubert S. Gill; Isaac Finger; Ivana Božidarevič; Florence Szydlo; Michael J. Scott |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2005 |
| Journal volume | 29 |
| Journal issue | 1 |
| Pages of publication | 68 |
| a | 12.1071 ± 0.0007 Å |
| b | 31.5677 ± 0.0017 Å |
| c | 8.0986 ± 0.0004 Å |
| α | 90° |
| β | 108.907 ± 0.001° |
| γ | 90° |
| Cell volume | 2928.2 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052430.cif |
| 180078 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/24. |
7052430.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052430.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052430.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7052430.cif |
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Users of the data should acknowledge the original authors of the
structural data.