Information card for entry 2219364

Structure parameters

• Chemical name: 3,3'-Di-2-naphthoyl-1,1'-(<i>o</i>-phenylene)dithiourea
• Formula: C30 H22 N4 O2 S2
• Calculated formula: C30 H22 N4 O2 S2
• SMILES: S=C(Nc1c(NC(=S)NC(=O)c2ccc3ccccc3c2)cccc1)NC(=O)c1cc2ccccc2cc1
• Title of publication: 3,3'-Di-2-naphthoyl-1,1'-(<i>o</i>-phenylene)dithiourea
• Authors of publication: Du, Hai-Tang; Du, Hai-Jun; Zhou, Weiyi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1780
• a: 8.7135 ± 0.0017 Å
• b: 12.453 ± 0.003 Å
• c: 12.541 ± 0.003 Å
• α: 72.33 ± 0.03°
• β: 74.55 ± 0.03°
• γ: 78.89 ± 0.03°
• Cell volume: 1240.5 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes