Information card for entry 7015233

Structure parameters

• Formula: C14 H23 N2 O2 P S2
• Calculated formula: C14 H23 N2 O2 P S2
• SMILES: P(=S)(NC(=S)Nc1c(cccc1)C)(OC(C)C)OC(C)C
• Title of publication: Intramolecular hydrogen bonding controls 1,3-N,S- vs. 1,5-S,S'-coordination in Ni(II) complexes of N-thiophosphorylated thioureas RNHC(S)NHP(S)(OiPr)2.
• Authors of publication: Babashkina, Maria G.; Safin, Damir A.; Bolte, Michael; Srebro, Monika; Mitoraj, Mariusz; Uthe, André; Klein, Axel; Köckerling, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 13
• Pages of publication: 3142 - 3153
• a: 9.9075 ± 0.0007 Å
• b: 15.1449 ± 0.0007 Å
• c: 12.9257 ± 0.0008 Å
• α: 90°
• β: 111.187 ± 0.005°
• γ: 90°
• Cell volume: 1808.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No