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Information card for entry 7216101
Preview
| Coordinates | 7216101.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N,N'-Bis(2-pyridyl)-1,4-diaminobenzene phenazine 1:4 complex |
|---|---|
| Chemical name | N,N'-Bis(2-pyridyl)-1,4-diaminobenzene phenazine 1:4 complex |
| Formula | C64 H46 N12 |
| Calculated formula | C64 H46 N12 |
| SMILES | c1(ccccn1)Nc1ccc(cc1)Nc1ccccn1.c12ccccc1nc1ccccc1n2.c12ccccc1nc1ccccc1n2.c12ccccc1nc1ccccc1n2.c12ccccc1nc1ccccc1n2 |
| Title of publication | Interplay of hydrogen bonding and aromatic ring interactions in supramolecular complexes of phenazine with N,N′-bis(2-pyridyl)aryldiamines |
| Authors of publication | Gdaniec, Maria; Bensemann, Igor; Połoński, Tadeusz |
| Journal of publication | CrystEngComm |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 71 |
| Pages of publication | 433 |
| a | 9.8663 ± 0.0009 Å |
| b | 10.7948 ± 0.0009 Å |
| c | 12.5957 ± 0.0009 Å |
| α | 108.446 ± 0.007° |
| β | 101.895 ± 0.007° |
| γ | 93.506 ± 0.007° |
| Cell volume | 1233.66 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7216101.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7216101.cif |
| 114345 | 2014-05-23 | cif/ Adding structures of 7216101, 7216102, 7216103, 7216104, 7216105 via cif-deposit CGI script. |
7216101.cif |
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Users of the data should acknowledge the original authors of the
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