Information card for entry 7211066

Structure parameters

• Formula: C15 H20 N O4 P
• Calculated formula: C15 H20 N O4 P
• SMILES: P(=O)([O-])(Oc1ccccc1)Oc1ccccc1.[NH3+]C(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: 14.327 ± 0.002 Å
• b: 17.039 ± 0.003 Å
• c: 6.49 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1584.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No