Information card for entry 7015234

Structure parameters

• Formula: C16 H27 N2 O2 P S2
• Calculated formula: C16 H27 N2 O2 P S2
• SMILES: P(=S)(OC(C)C)(OC(C)C)NC(=S)Nc1c(cc(cc1C)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: 9.6196 ± 0.0009 Å
• b: 10.0482 ± 0.0008 Å
• c: 10.6353 ± 0.001 Å
• α: 82.561 ± 0.007°
• β: 88.528 ± 0.007°
• γ: 75.021 ± 0.007°
• Cell volume: 984.68 ± 0.16 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: 0.0388
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No