Information card for entry 7232542

Structure parameters

• Chemical name: Para-bromobenzoyl-N'(1,10-phenanthrolin-5-yl)-thiourea
• Formula: C20 H13 Br N4 O S
• Calculated formula: C20 H13 Br N4 O S
• Title of publication: Experimental and computational studies on ruthenium(ii) bis-diimine complexes of N,N'-chelate ligands: the origin of changes in absorption spectra upon oxidation and reduction.
• Authors of publication: Tan, Siew San; Yanagisawa, Susumu; Inagaki, Kouji; Kassim, Mohammad B.; Morikawa, Yoshitada
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 15
• Pages of publication: 7973 - 7988
• a: 8.8883 ± 0.0009 Å
• b: 9.4264 ± 0.0009 Å
• c: 12.0358 ± 0.0012 Å
• α: 71.714 ± 0.006°
• β: 80.483 ± 0.007°
• γ: 80.791 ± 0.007°
• Cell volume: 937.99 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.076
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No