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Information card for entry 4336876
Preview
| Coordinates | 4336876.cif |
|---|---|
| Structure factors | 4336876.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H108 Cr4 N4 O Si4 |
|---|---|
| Calculated formula | C64 H108 Cr4 N4 O Si4 |
| SMILES | [Cr]123[Cr]456([Cr]789([Cr]%10(N(c%11c(cccc%11C(C)C)C(C)C)[Si]([CH2]7%10)(C)C)([O]7CCCC7)[N]8([Si](C)([CH2]49)C)c4c(C(C)C)cccc4C(C)C)[CH2]5[Si]([N]26c2c(C(C)C)cccc2C(C)C)(C)C)[CH2]1[Si](N3c1c(cccc1C(C)C)C(C)C)(C)C |
| Title of publication | Dispersion Force Stabilized Two-Coordinate Transition Metal-Amido Complexes of the -N(SiMe3)Dipp (Dipp = C6H3-2,6-Pri2) Ligand: Structural, Spectroscopic, Magnetic, and Computational Studies |
| Authors of publication | Chun-Yi Lin; Jing-Dong Guo; James C. Fettinger; Shigeru Nagase; Fernande Grandjean; Gary J. Long; Nicholas F. Chilton; Philip P. Power |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 13584 - 13593 |
| a | 10.2421 ± 0.0003 Å |
| b | 16.2208 ± 0.0005 Å |
| c | 40.7752 ± 0.0013 Å |
| α | 90° |
| β | 94.5098 ± 0.0013° |
| γ | 90° |
| Cell volume | 6753.2 ± 0.4 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90.15 K |
| Number of distinct elements | 6 |
| 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 | 0.043 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4336876.cif 4336876.hkl |
| 181932 | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/33. |
4336876.cif 4336876.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4336876.cif 4336876.hkl |
| 179471 | 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 4/33/68. |
4336876.cif 4336876.hkl |
| 102928 | 2014-02-24 | cif/ hkl/ Adding structures of 4336876 via cif-deposit CGI script. |
4336876.cif 4336876.hkl |
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Users of the data should acknowledge the original authors of the
structural data.