Information card for entry 2230308

Structure parameters

• Chemical name: <i>N</i>-Benzoyl-<i>N</i>'-(1,10-phenanthrolin-5-yl)thiourea dichloromethane hemisolvate monohydrate
• Formula: C20.5 H17 Cl N4 O2 S
• Calculated formula: C20 H16 N4 O2 S
• SMILES: C(=S)(Nc1cc2c(c3c1cccn3)nccc2)NC(=O)c1ccccc1.O
• Title of publication: <i>N</i>-Benzoyl-<i>N</i>'-(1,10-phenanthrolin-5-yl)thiourea dichloromethane hemisolvate monohydrate
• Authors of publication: Mat Rashid, Fatisha Liyana; Heng, Lee Yook; Daran, Jean-Claude; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1397 - o1398
• a: 9.385 ± 0.005 Å
• b: 10.863 ± 0.005 Å
• c: 10.927 ± 0.005 Å
• α: 112.949 ± 0.005°
• β: 103.984 ± 0.005°
• γ: 96.641 ± 0.005°
• Cell volume: 967.6 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes