Information card for entry 7211068

Structure parameters

• Formula: C32 H36 N4 Ni O6 P2 S2
• Calculated formula: C32 H36 N4 Ni O6 P2 S2
• SMILES: C1(NC(C)C)=[S][Ni]2([S]=C(NC(C)C)N2P(=O)(Oc2ccccc2)Oc2ccccc2)N1P(=O)(Oc1ccccc1)Oc1ccccc1
• 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: 12.06 ± 0.002 Å
• b: 10.7171 ± 0.001 Å
• c: 13.9639 ± 0.0013 Å
• α: 90°
• β: 90.435 ± 0.011°
• γ: 90°
• Cell volume: 1804.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No