Information card for entry 2242963

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Bis[3-(methylsulfanyl)propyl]-1,8:4,5-naphthalenetetracarboxylic diimide
• Formula: C22 H22 N2 O4 S2
• Calculated formula: C22 H22 N2 O4 S2
• SMILES: S(C)CCCN1C(=O)c2c3c(C1=O)ccc1C(=O)N(CCCSC)C(=O)c(c31)cc2
• Title of publication: Crystal structure of <i>N</i>,<i>N</i>'-bis[3-(methylsulfanyl)propyl]-1,8:4,5-naphthalenetetracarboxylic diimide
• Authors of publication: Park, Juhyeon; Lee, Seung Heon; Choi, Myong Yong; Moon, Cheol Joo; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 934 - 938
• a: 8.05 ± 0.0002 Å
• b: 4.9407 ± 0.0001 Å
• c: 24.9626 ± 0.0007 Å
• α: 90°
• β: 94.333 ± 0.002°
• γ: 90°
• Cell volume: 989.99 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes