Information card for entry 4101331

Structure parameters

• Common name: 03038a
• Formula: C39 H47 N5
• Calculated formula: C39 H47 N5
• Title of publication: Spectroscopic determination of proton position in the proton-coupled electron transfer pathways of donor-acceptor supramolecule assemblies.
• Authors of publication: Rosenthal, Joel; Hodgkiss, Justin M; Young, Elizabeth R; Nocera, Daniel G
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 32
• Pages of publication: 10474 - 10483
• a: 10.671 ± 0.0016 Å
• b: 12.0211 ± 0.0018 Å
• c: 13.823 ± 0.002 Å
• α: 78.04 ± 0.003°
• β: 78.255 ± 0.003°
• γ: 70.89 ± 0.003°
• Cell volume: 1621.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No