Information card for entry 7240122

Structure parameters

• Formula: C24 H25 Cl2 N3 Ru S2
• Calculated formula: C24 H25 Cl2 N3 Ru S2
• SMILES: [Ru]123456(Cl)([c]7([cH]1[cH]2[c]3([cH]4[cH]57)C)C(C)C)[S]=C(Nc1ccccc1)Nc1[n]6c2c(s1)cccc2.[Cl-]
• Title of publication: Experimental and DFT studies of sulfadiazine ‘piano-stool’ Ru(ii) and Rh(iii) complexes
• Authors of publication: Mansour, Ahmed M.; Radacki, Krzysztof
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 18
• Pages of publication: 10673 - 10680
• a: 10.2608 ± 0.0018 Å
• b: 10.32 ± 0.002 Å
• c: 12.223 ± 0.003 Å
• α: 74.779 ± 0.006°
• β: 77.127 ± 0.006°
• γ: 76.006 ± 0.008°
• Cell volume: 1194.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No