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Information card for entry 4336753
Preview
| Coordinates | 4336753.cif |
|---|---|
| Structure factors | 4336753.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,2'-di-tert-butyl-10,10'-dichloro-4,4'-bis(Clips)-6,6'-biphenanthridine |
|---|---|
| Formula | C46 H34 Cl6 N2 |
| Calculated formula | C46 H34 Cl6 N2 |
| Title of publication | Chloro- and Trifluoromethyl-Substituted Flanking-Ring m-Terphenyl Isocyanides: η6-Arene Binding to Zero-Valent Molybdenum Centers and Comparison to Alkyl-Substituted Derivatives |
| Authors of publication | Treffly B. Ditri; Alex E. Carpenter; Donald S. Ripatti; Curtis E. Moore; Arnold L. Rheingold; Joshua S. Figueroa |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 13216 - 13229 |
| a | 14.9326 ± 0.0008 Å |
| b | 20.1177 ± 0.0016 Å |
| c | 14.8086 ± 0.001 Å |
| α | 90° |
| β | 117.189 ± 0.002° |
| γ | 90° |
| Cell volume | 3957.1 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0762 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4336753.cif 4336753.hkl |
| 181932 | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/33. |
4336753.cif 4336753.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
4336753.cif 4336753.hkl |
| 179470 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/67. |
4336753.cif 4336753.hkl |
| 103164 | 2014-02-25 | hkl/4 Adding Fobs files for entries coming from J. Org. Chem. and Inorg. Chem. 2013 |
4336753.cif 4336753.hkl |
| 102770 | 2014-02-22 | cif/ Adding structures of 4336753 via cif-deposit CGI script. |
4336753.cif |
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Users of the data should acknowledge the original authors of the
structural data.