Information card for entry 2312556

Structure parameters

• Chemical name: Thiourea–phenazine (6/7)
• Formula: C45 H40 N13 S3
• Calculated formula: C45 H40 N13 S3
• Title of publication: The pattern of bifurcated hydrogen bonds in thiourea cocrystals with diazine derivatives: experimental and quantum theoretical studies.
• Authors of publication: Wzgarda-Raj, Kinga; Olszewski, Adrian; Palusiak, Marcin
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 8
• a: 25.5771 ± 0.0009 Å
• b: 11.7896 ± 0.0004 Å
• c: 13.6126 ± 0.0005 Å
• α: 90°
• β: 92.484 ± 0.003°
• γ: 90°
• Cell volume: 4100.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.203
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes