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Information card for entry 1506812
Preview
| Coordinates | 1506812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H50 Cl2 N12 Ni O8 |
|---|---|
| Calculated formula | C43 H50 Cl2 N12 Ni O8 |
| SMILES | [Ni]123(n4c5=C(N(=O)=O)c6[n]3c(=C(N(=O)=O)c3n2c(C(=c2[n]1c(C(=c4c(c5CC)CC)N(=O)=O)c(c2CC)CC)N(=O)=O)c(c3CC)CC)c(c6CC)CC)([n]1c[nH]cc1)[n]1c[nH]cc1.ClCCl |
| Title of publication | Interplay of Axial Ligation, Hydrogen Bonding, Self-Assembly, and Conformational Landscapes in High-Spin Ni(II) Porphyrins |
| Authors of publication | Barkigia, Kathleen M.; Renner, Mark W.; Senge, Mathias O.; Fajer, Jack |
| Journal of publication | The Journal of Physical Chemistry B |
| Year of publication | 2004 |
| Journal volume | 108 |
| Journal issue | 7 |
| Pages of publication | 2173 |
| a | 12.795 ± 0.002 Å |
| b | 13.686 ± 0.002 Å |
| c | 15.496 ± 0.002 Å |
| α | 107.75 ± 0.01° |
| β | 104.22 ± 0.01° |
| γ | 106.73 ± 0.02° |
| Cell volume | 2303.7 ± 0.7 Å3 |
| Cell temperature | 107 ± 2 K |
| Ambient diffraction temperature | 107 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0881 |
| Residual factor for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections | 0.1997 |
| Weighted residual factors for all reflections included in the refinement | 0.1809 |
| Goodness-of-fit parameter for all reflections | 1.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 0.9391 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506812.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506812.cif |
| 51453 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506810, 1506811, 1506812, 1506813 via cif-deposit CGI script. |
1506812.cif |
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