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Information card for entry 4109997
Preview
Coordinates | 4109997.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H28 N2 O4 Ti |
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Calculated formula | C12 H28 N2 O4 Ti |
SMILES | C1C[NH]2CC[NH]3CCO[Ti]23(O1)(OC(C)C)OC(C)C |
Title of publication | Active Cytotoxic Reagents Based on Non-metallocene Non-diketonato Well-Defined C2-Symmetrical Titanium Complexes of Tetradentate Bis(phenolato) Ligands |
Authors of publication | Michal Shavit; Dani Peri; Cesar M. Manna; Jacob S. Alexander; Edit Y. Tshuva |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Pages of publication | 12098 - 12099 |
a | 10.0635 ± 0.0006 Å |
b | 17.306 ± 0.001 Å |
c | 18.661 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3250 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0394 |
Residual factor for significantly intense reflections | 0.0382 |
Weighted residual factors for significantly intense reflections | 0.0986 |
Weighted residual factors for all reflections included in the refinement | 0.0996 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178845 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99. |
4109997.cif |
120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109997.cif |
58776 | 2012-05-30 | cif/ Adding structures of 4109997 via cif-deposit CGI script. |
4109997.cif |
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Users of the data should acknowledge the original authors of the
structural data.