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Information card for entry 1546953
Preview
Coordinates | 1546953.cif |
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Original paper (by DOI) | HTML |
Formula | C24 H25 Cl4 N2 Rh |
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Calculated formula | C24 H25 Cl4 N2 Rh |
SMILES | [Rh]12345(Cl)([NH]=C6c7ccccc7Nc7cccc1c67)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.C(Cl)(Cl)Cl |
Title of publication | DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA. |
Authors of publication | Cerón-Carrasco, José Pedro; Ruiz, José; Vicente, Consuelo; de Haro, Concepción; Bautista, Delia; Zúñiga, José; Requena, Alberto |
Journal of publication | Journal of chemical theory and computation |
Year of publication | 2017 |
Journal volume | 13 |
Journal issue | 8 |
Pages of publication | 3898 - 3910 |
a | 16.3124 ± 0.0008 Å |
b | 13.3301 ± 0.0007 Å |
c | 11.8532 ± 0.0006 Å |
α | 90° |
β | 109.949 ± 0.002° |
γ | 90° |
Cell volume | 2422.8 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0405 |
Residual factor for significantly intense reflections | 0.0369 |
Weighted residual factors for significantly intense reflections | 0.0902 |
Weighted residual factors for all reflections included in the refinement | 0.0926 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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