Information card for entry 4349529

Structure parameters

• Formula: C23 H25 N2 O2 P S2
• Calculated formula: C23 H25 N2 O2 P S2
• SMILES: P(=S)(NC(=S)Nc1c2ccc3cccc4ccc(cc1)c2c34)(OC(C)C)OC(C)C
• Title of publication: An intermolecular pyrene excimer in the pyrene-labeled N-thiophosphorylated thiourea and its nickel(ii) complex
• Authors of publication: Safin, Damir A.; Babashkina, Maria G.; Mitoraj, Mariusz P.; Kubisiak, Piotr; Robeyns, Koen; Bolte, Michael; Garcia, Yann
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 1419
• a: 10.244 ± 0.002 Å
• b: 10.4376 ± 0.0019 Å
• c: 11.148 ± 0.002 Å
• α: 104.961 ± 0.015°
• β: 90.25 ± 0.016°
• γ: 103.255 ± 0.015°
• Cell volume: 1118.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1057
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No