Information card for entry 7015238

Structure parameters

• Formula: C16 H36 N4 Ni O4 P2 S4
• Calculated formula: C16 H36 N4 Ni O4 P2 S4
• SMILES: [Ni]12(SC(=NP(OC(C)C)(OC(C)C)=[S]1)NC)[S]=P(N=C(NC)S2)(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: 8.75 ± 0.0017 Å
• b: 8.81 ± 0.0018 Å
• c: 9.62 ± 0.0019 Å
• α: 93.6 ± 0.03°
• β: 90.68 ± 0.03°
• γ: 111.4 ± 0.03°
• Cell volume: 688.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0367
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No