Information card for entry 4025176

Structure parameters

• Formula: C18 H24 N2 O6 P2 S2
• Calculated formula: C18 H24 N2 O6 P2 S2
• SMILES: C(c1nc2c(s1)cc1c(c2)sc(CP(=O)(OCC)OCC)n1)P(=O)(OCC)OCC
• Title of publication: Facile Synthesis of 2,6-Disubstituted Benzobisthiazoles: Functional Monomers for the Design of Organic Semiconductors
• Authors of publication: Jared F. Mike; Jeremy J. Inteman; Arkady Ellern; Malika Jeffries-EL
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 495 - 497
• a: 7.9438 ± 0.0006 Å
• b: 8.8059 ± 0.0012 Å
• c: 9.4063 ± 0.0007 Å
• α: 101.693 ± 0.001°
• β: 112.534 ± 0.001°
• γ: 103.475 ± 0.001°
• Cell volume: 558.93 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No