Information card for entry 7219659

Structure parameters

• Common name: 1,3-bis(4-nitrophenyl)thiourea TEA CL
• Formula: C34 H40 Cl N9 O8 S2
• Calculated formula: C34 H40 Cl N9 O8 S2
• SMILES: C(C)[N+](CC)(CC)CC.c1(ccc(cc1)NC(=S)Nc1ccc(cc1)N(=O)=O)N(=O)=O.[Cl-].c1(ccc(cc1)NC(=S)Nc1ccc(cc1)N(=O)=O)N(=O)=O
• Title of publication: Electron density distribution studies as a tool to explore the behaviour of thiourea-based anion receptors
• Authors of publication: Kirby, Isabelle L.; Pitak, Mateusz B.; Wilson, Claire; Gale, Philip A.; Coles, Simon J.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 2815
• a: 8.968 ± 0.002 Å
• b: 15.649 ± 0.004 Å
• c: 15.899 ± 0.004 Å
• α: 113.061 ± 0.001°
• β: 103.685 ± 0.003°
• γ: 101.701 ± 0.002°
• Cell volume: 1882.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.632
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No