Information card for entry 4031843

Structure parameters

• Formula: C50 H42 N2 O4
• Calculated formula: C50 H42 N2 O4
• SMILES: c12c(cccc1c1ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc1)cccc2c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
• Title of publication: Charge Transfer Pathways in Three Isomers of Naphthalene-Bridged Organic Mixed Valence Compounds.
• Authors of publication: Schmidt, Hauke C.; Spulber, Mariana; Neuburger, Markus; Palivan, Cornelia G.; Meuwly, Markus; Wenger, Oliver S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 595 - 602
• a: 15.6972 ± 0.0004 Å
• b: 37.1771 ± 0.0011 Å
• c: 12.9487 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7556.6 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for all reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0259
• Weighted residual factors for all reflections included in the refinement: 0.0259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1238
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No