Information card for entry 4349530

Structure parameters

• Formula: C46 H48 N4 Ni O4 P2 S4
• Calculated formula: C46 H48 N4 Ni O4 P2 S4
• SMILES: [Ni]12(SC(=[N]1P(OC(C)C)(=S)OC(C)C)Nc1c3c4c(ccc5c4c(cc3)ccc5)cc1)SC(=[N]2P(OC(C)C)(=S)OC(C)C)Nc1c2c3c(ccc4c3c(cc2)ccc4)cc1
• 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: 10.2046 ± 0.0006 Å
• b: 10.7201 ± 0.0007 Å
• c: 10.8463 ± 0.0005 Å
• α: 90.022 ± 0.005°
• β: 108.105 ± 0.005°
• γ: 105.302 ± 0.005°
• Cell volume: 1083.39 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.68239 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No