Information card for entry 1506415

Structure parameters

• Formula: C36 H51 N7
• Calculated formula: C36 H51 N7
• SMILES: CC1(CNCCNCC(C)(CNCCNC1)NCc1ccc(cc1)N(C)C)NCc1c2ccccc2cc2ccccc12
• Title of publication: Intra- vs intermolecular photoinduced electron transfer reactions of a macrocyclic donor-acceptor dyad.
• Authors of publication: Moore, Evan G.; Bernhardt, Paul V.; Fürstenberg, Alexandre; Riley, Mark J.; Vauthey, Eric
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2005
• Journal volume: 109
• Journal issue: 51
• Pages of publication: 11715 - 11723
• a: 9.2709 ± 0.0009 Å
• b: 32.431 ± 0.003 Å
• c: 11.698 ± 0.002 Å
• α: 90°
• β: 110.714 ± 0.007°
• γ: 90°
• Cell volume: 3289.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.4912
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No