Information card for entry 4025913

Structure parameters

• Common name: in paper 2n
• Formula: C44 H44 N2 S4
• Calculated formula: C44 H44 N2 S4
• SMILES: S1c2ccccc2N(c2ccc(cc12)c1sc(cc1)c1sc(c2cc3Sc4ccccc4N(c3cc2)CCCCCC)cc1)CCCCCC
• Title of publication: Luminescent, Redox-Active Diphenothiazine Dumbbells Expanded by Conjugated Arenes and Heteroarenes
• Authors of publication: Martina Hauck; Raluca Turdean; Karin Memminger; Jan Schönhaber; Frank Rominger; T. J. J. Müller
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8591 - 8603
• a: 9.923 ± 0.002 Å
• b: 14.16 ± 0.003 Å
• c: 7.3443 ± 0.0011 Å
• α: 87.174 ± 0.006°
• β: 63.147 ± 0.008°
• γ: 83.72 ± 0.006°
• Cell volume: 915.1 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No