Information card for entry 2202503

Structure parameters

• Chemical name: 6,22-dioxaparazylenyl 2,10,18,26-tetrathia-33,35 diaza pentacyclo (27.3.1.1^4,8^.1^12,16^.1^20,24^)hexatriconta-4,6,8(36),12,14,16(35),20,22, 24(34),28,30,32-dodecaene
• Formula: C38 H36 N2 O2 S4
• Calculated formula: C38 H36 N2 O2 S4
• SMILES: S1Cc2nc(ccc2)CSCc2cc3cc(CSCc4cccc(CSCc5cc(C1)cc(c5)OCc1ccc(cc1)CO3)n4)c2
• Title of publication: 6,22-Dioxaparazylenyl 2,10,18,26-tetrathia-33,35 diazapentacyclo[27.3.1.1^4,8^.1^12,16^.1^20,24^]hexatriconta-4,6,8(36),12,14,16(35),20,22,24(34),28,30,32-dodecaene
• Authors of publication: Sundari Bhaskaran; S. Selvanayagam; V. Rajakannan; D. Velmurugan; S. Narasingarao; M. Dhanasekaran; P. Rajakumar; Moon-Jib-Kim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1567 - o1569
• a: 10.2571 ± 0.001 Å
• b: 12.3622 ± 0.0007 Å
• c: 14.2374 ± 0.001 Å
• α: 94.326 ± 0.005°
• β: 108.527 ± 0.006°
• γ: 96.725 ± 0.006°
• Cell volume: 1687.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0924
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes