Information card for entry 1504725

Structure parameters

• Chemical name: 1(10),4(10)-Di-n-hexyl-1,4(3,7)-diphenothiazinacyclohexa-phane
• Formula: C40 H46 N2 S2
• Calculated formula: C40 H46 N2 S2
• SMILES: S1c2cc3ccc2N(c2ccc(cc12)CCc1ccc2N(c4ccc(cc4Sc2c1)CC3)CCCCCC)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: 10.4057 ± 0.0001 Å
• b: 13.7973 ± 0.0002 Å
• c: 11.7812 ± 0.0002 Å
• α: 90°
• β: 96.178 ± 0.001°
• γ: 90°
• Cell volume: 1681.61 ± 0.04 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No