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Information card for entry 4324075
Preview
| Coordinates | 4324075.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H58 N2 O2 Ti |
|---|---|
| Calculated formula | C44 H58 N2 O2 Ti |
| SMILES | N1([Ti](N([C@H]2c3c(c4c(cccc4)[C@@H]12)cccc3)c1c(cccc1C(C)C)C(C)C)(OC(C)C)OC(C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | New Titanium Complexes with Symmetric or Asymmetric cis-9,10-Dihydrophenanthrenediamide Ligands Formed through Sequential Intramolecular C-C Bond-Forming Reactions |
| Authors of publication | Dapeng Zhao; Bo Gao; Wei Gao; Xuyang Luo; Duihai Tang; Ying Mu; Ling Ye |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 30 - 36 |
| a | 19.693 ± 0.004 Å |
| b | 10.332 ± 0.002 Å |
| c | 21.767 ± 0.004 Å |
| α | 90° |
| β | 116.54 ± 0.03° |
| γ | 90° |
| Cell volume | 3962.2 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1213 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4324075.cif |
| 179343 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/40. |
4324075.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324075.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4324075.cif |
| 24366 | 2011-08-23 | ../uploads/cif-deposit/cod/cif Adding structures of 4324075 via cif-deposit CGI script. |
4324075.cif |
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