Information card for entry 1548308

Structure parameters

• Formula: C80 H70 N4 P2 S2 Zn
• Calculated formula: C80 H70 N4 P2 S2 Zn
• SMILES: [Zn]123[n]4c5=C(c6n3c(C(=c3[n]1c(C(=c1n2c(=C(c4cc5)c2c(cc(cc2C)C)C)cc1)c1ccc(cc1)CSCCP(c1ccccc1)c1ccccc1)cc3)c1c(cc(cc1C)C)C)cc6)c1ccc(cc1)CSCCP(c1ccccc1)c1ccccc1
• Title of publication: An allosteric photoredox catalyst inspired by photosynthetic machinery
• Authors of publication: Alejo M. Lifschitz; Ryan M. Young; Jose Mendez-Arroyo; Charlotte L. Stern; C. Michael McGuirk; Michael R. Wasielewski; Chad A. Mirkin
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 6541
• a: 28.4395 ± 0.0015 Å
• b: 18.7648 ± 0.0011 Å
• c: 16.3621 ± 0.0009 Å
• α: 90°
• β: 123.051 ± 0.003°
• γ: 90°
• Cell volume: 7318.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.05 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No