Information card for entry 4130306

Structure parameters

• Formula: C67 H72 Cl2 N4 O4 Zn
• Calculated formula: C67 H72 Cl2 N4 O4 Zn
• SMILES: [Zn]12([n]3c(cc(C)c3=C(c3n1c(cc3C)C)c1c(C)cc(cc1C)C)C)[n]1c(=C(c3n2c(cc3C)/C=C/C=C/c2c(OC)cc(OC)cc2)c2c(cc(cc2C)C)C)c(cc1/C=C/C=C/c1ccc(OC)cc1OC)C.ClCCl
• Title of publication: Dissymmetric Bis(dipyrrinato)zinc(II) Complexes: Rich Variety and Bright Red to Near-Infrared Luminescence with a Large Pseudo-Stokes Shift.
• Authors of publication: Sakamoto, Ryota; Iwashima, Toshiki; Kögel, Julius F; Kusaka, Shinpei; Tsuchiya, Mizuho; Kitagawa, Yasutaka; Nishihara, Hiroshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 17
• Pages of publication: 5666 - 5677
• a: 14.397 ± 0.004 Å
• b: 14.582 ± 0.004 Å
• c: 14.95 ± 0.004 Å
• α: 77.601 ± 0.009°
• β: 71.245 ± 0.009°
• γ: 79.726 ± 0.009°
• Cell volume: 2882.2 ± 1.4 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No