Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240256
Preview
| Coordinates | 2240256.cif |
|---|---|
| Structure factors | 2240256.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-1-(Ferrocenylethynyl)-10-(phenylimino)anthracen-9(10<i>H</i>)-one |
|---|---|
| Formula | C32 H21 Fe N O |
| Calculated formula | C32 H21 Fe N O |
| SMILES | c1cc2c(c(c1)C#C[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]1[cH]7[cH]8[cH]93)C(=O)c1c(C2=Nc2ccccc2)cccc1 |
| Title of publication | Crystal structure of (<i>Z</i>)-1-(ferrocenylethynyl)-10-(phenylimino)anthracen-9(10<i>H</i>)-one from synchrotron X-ray powder diffraction |
| Authors of publication | Nishibori, Eiji; Aoyagi, Shinobu; Sakata, Makoto; Sakamoto, Ryota; Nishihara, Hiroshi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | 573 - 576 |
| a | 15.9542 ± 0.0003 Å |
| b | 8.5087 ± 0.0002 Å |
| c | 16.7212 ± 0.0004 Å |
| α | 90° |
| β | 99.07 ± 0.002° |
| γ | 90° |
| Cell volume | 2241.51 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.04 |
| Goodness-of-fit parameter for all reflections | 2.56 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 0.802 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240256.cif 2240256.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240256.cif 2240256.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2240256.cif 2240256.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2240256.cif 2240256.hkl |
| 127947 | 2014-11-28 | cif/ hkl/ Adding structures of 2240256 via cif-deposit CGI script. |
2240256.cif 2240256.hkl |
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.