Information card for entry 1548654

Structure parameters

• Formula: C72 H96 N6 Ni2 O4
• Calculated formula: C72 H96 N6 Ni2 O4
• SMILES: [Ni]123Oc4c(C(C)(C)C)cc(cc4C(=[N]2CC([N]3=Cc2cc(cc(c2O1)C(C)(C)C)c1cccc(c1)c1cc2C=[N]3[Ni]4(Oc2c(c1)C(C)(C)C)Oc1c(cc(cc1C(=[N]4CC3(C)C)C)C(C)(C)C)C(C)(C)C)(C)C)C)C(C)(C)C.N#CC.N#CC
• Title of publication: Exploiting exciton coupling of ligand radical intervalence charge transfer transitions to tune NIR absorption.
• Authors of publication: Clarke, Ryan M.; Jeen, Tiffany; Rigo, Serena; Thompson, John R.; Kaake, Loren G.; Thomas, Fabrice; Storr, Tim
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1610 - 1620
• a: 11.4567 ± 0.0007 Å
• b: 13.1358 ± 0.001 Å
• c: 25.5529 ± 0.0016 Å
• α: 82.482 ± 0.005°
• β: 89.48 ± 0.004°
• γ: 67.19 ± 0.005°
• Cell volume: 3510.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No