Information card for entry 1504723

Structure parameters

• Chemical name: 1(10),4(10)-Di-n-hexyl-1,4(3,7)-diphenothiazinacyclophan-2,5-di-(1,2-phenylene)
• Formula: C48 H46 N2 S2
• Calculated formula: C48 H46 N2 S2
• SMILES: S1c2cc3ccc2N(c2ccc(cc12)c1ccccc1c1cc2Sc4c(N(c2cc1)CCCCCC)ccc(c4)c1ccccc31)CCCCCC
• Title of publication: Phenothiazinophanes: synthesis, structure, and intramolecular electronic communication.
• Authors of publication: Memminger, Karin; Oeser, Thomas; Müller, Thomas J J
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 2797 - 2800
• a: 15.7557 ± 0.0004 Å
• b: 15.0846 ± 0.0003 Å
• c: 7.9914 ± 0.0001 Å
• α: 90°
• β: 90.176 ± 0.001°
• γ: 90°
• Cell volume: 1899.29 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0866
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1286
• 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: No