Information card for entry 7211067

Structure parameters

• Formula: C16 H19 N2 O3 P S
• Calculated formula: C16 H19 N2 O3 P S
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)NC(=S)NC(C)C
• Title of publication: Experimental and theoretical investigations of the NiII complex with N-phosphorylated thiourea iPrNHC(S)NHP(O)(OPh)2
• Authors of publication: Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Mitoraj, Mariusz P.; Kubisiak, Piotr; Brela, Mateusz; Garcia, Yann
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 39
• Pages of publication: 7845
• a: 9.8501 ± 0.0012 Å
• b: 11.0661 ± 0.0018 Å
• c: 17.707 ± 0.002 Å
• α: 92.032 ± 0.011°
• β: 92.94 ± 0.01°
• γ: 111.728 ± 0.013°
• Cell volume: 1787.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0855
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No