Information card for entry 1548653

Structure parameters

• Formula: C92 H130 Cl2 N4 Ni2 O5
• Calculated formula: C85 H114 N4 Ni2 O5
• SMILES: [Ni]123[N](=C(c4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O1)C)CC([N]2=Cc1cc(cc(c1O3)C(C)(C)C)c1cc(cc2c1Oc1c(C2(C)C)cc(cc1c1cc2C=[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)C)(C)C
• 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: 15.5829 ± 0.0011 Å
• b: 39.582 ± 0.003 Å
• c: 16.2027 ± 0.0011 Å
• α: 90°
• β: 110.448 ± 0.002°
• γ: 90°
• Cell volume: 9364.1 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No