Information card for entry 7021915

Structure parameters

• Formula: C54 H38 Cu N4
• Calculated formula: C54 H38 Cu N4
• SMILES: [Cu]12(n3c(ccc3C(=c3ccc([n]13)c1ccccc1)c1ccccc1)c1ccccc1)n1c(ccc1C(=c1ccc([n]21)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Peculiar properties of homoleptic Cu complexes with dipyrromethene derivatives.
• Authors of publication: Servaty, Kathleen; Cauët, Emilie; Thomas, Fabrice; Lambermont, Javiera; Gerbaux, Pascal; De Winter, Julien; Ovaere, Margriet; Volker, Leen; Vaeck, Nathalie; Van Meervelt, Luc; Dehaen, Wim; Moucheron, Cécile; Kirsch-De Mesmaeker, Andrée
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 39
• Pages of publication: 14188 - 14199
• a: 13.77 ± 0.0004 Å
• b: 13.5622 ± 0.0004 Å
• c: 21.6416 ± 0.0006 Å
• α: 90°
• β: 94.943 ± 0.002°
• γ: 90°
• Cell volume: 4026.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No