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Information card for entry 7008477
Preview
Coordinates | 7008477.cif |
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Original paper (by DOI) | HTML |
Formula | C36 H36 Cu N8 O5 S |
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Calculated formula | C36 H36 Cu N8 O5 S |
SMILES | [Cu]12(N3C(=O)C(NC3=NC(OC)=[NH]1)(c1ccccc1)c1ccccc1)(N1C(=O)C(NC1=NC(OC)=[NH]2)(c1ccccc1)c1ccccc1)[O]=S(C)C |
Title of publication | Towards a system for the systematic structural study of intermolecular interactions in crystals of transition metal complexes. |
Authors of publication | Bishop, Michael M.; Lindoy, Leonard F.; Parkin, Andrew; Turner, Peter |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2005 |
Journal issue | 15 |
Pages of publication | 2563 - 2571 |
a | 12.366 ± 0.003 Å |
b | 14.299 ± 0.003 Å |
c | 19.892 ± 0.004 Å |
α | 90° |
β | 105.054 ± 0.003° |
γ | 90° |
Cell volume | 3396.6 ± 1.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 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 | 0.0682 |
Residual factor for significantly intense reflections | 0.0379 |
Weighted residual factors for significantly intense reflections | 0.0742 |
Weighted residual factors for all reflections included in the refinement | 0.0795 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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