Information card for entry 4505057

Structure parameters

• Chemical name: 3,3,3',3'-tetra(2-hydroxyethyl)-1,1'-isophthaloylbis(thiourea)
• Formula: C18 H26 N4 O6 S2
• Calculated formula: C18 H26 N4 O6 S2
• SMILES: C(=O)(c1cc(C(=O)NC(=S)N(CCO)CCO)ccc1)NC(=S)N(CCO)CCO
• Title of publication: Hydrogen-Bonding Networks in a Bipodal Acyl-thiourea and Its NiII2:2 Metallamacrocyclic Complex
• Authors of publication: Bourne, Susan A.; Hallale, Oren; Koch, Klaus R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 307
• a: 9.289 ± 0.0013 Å
• b: 9.289 ± 0.0013 Å
• c: 25.028 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2159.6 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No