Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4309087
Preview
| Coordinates | 4309087.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,4-bis-[10,15,20-tri(p-tolyl)porphyrin-5-yl]-1,3-butadiyne |
|---|---|
| Formula | C94 H74 N8 O2 Zn2 |
| Calculated formula | C94 H74 N8 O2 Zn2 |
| Title of publication | 1H NMR Investigation of High-Spin and Low-Spin Iron(III)meso-Ethynylporphyrins |
| Authors of publication | Anna Berlicka; Lechosław Latos-Grażyński; Tadeusz Lis |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 4522 - 4533 |
| a | 15.092 ± 0.003 Å |
| b | 13.529 ± 0.003 Å |
| c | 18.244 ± 0.003 Å |
| α | 90° |
| β | 104.54 ± 0.03° |
| γ | 90° |
| Cell volume | 3605.8 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0947 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1401 |
| Weighted residual factors for all reflections included in the refinement | 0.1539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179128 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/90. |
4309087.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4309087.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309087.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309087.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309087.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.