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Information card for entry 4336752
Preview
| Coordinates | 4336752.cif |
|---|---|
| Structure factors | 4336752.hkl |
| Original paper (by DOI) | HTML |
| Common name | MoCl2(CNArClips2)4 |
|---|---|
| Formula | C128 H104 Cl18 Mo N4 |
| Calculated formula | C128 H104 Cl18 Mo N4 |
| SMILES | C(#[N]c1c(cc(cc1c1c(cccc1Cl)Cl)C(C)(C)C)c1c(cccc1Cl)Cl)[Mo](Cl)(C#[N]c1c(cc(cc1c1c(cccc1Cl)Cl)C(C)(C)C)c1c(cccc1Cl)Cl)(C#[N]c1c(cc(cc1c1c(cccc1Cl)Cl)C(C)(C)C)c1c(cccc1Cl)Cl)(C#[N]c1c(cc(cc1c1c(cccc1Cl)Cl)C(C)(C)C)c1c(cccc1Cl)Cl)Cl.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1 |
| 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 | 13.439 ± 0.0011 Å |
| b | 14.2602 ± 0.0012 Å |
| c | 16.6204 ± 0.0014 Å |
| α | 110.61 ± 0.004° |
| β | 94.686 ± 0.003° |
| γ | 100.299 ± 0.003° |
| Cell volume | 2896.9 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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 | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181932 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/33. |
4336752.cif 4336752.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. |
4336752.cif 4336752.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. |
4336752.cif 4336752.hkl |
| 103164 | 2014-02-25 | hkl/4 Adding Fobs files for entries coming from J. Org. Chem. and Inorg. Chem. 2013 |
4336752.cif 4336752.hkl |
| 102769 | 2014-02-22 | cif/ Adding structures of 4336752 via cif-deposit CGI script. |
4336752.cif |
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Users of the data should acknowledge the original authors of the
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