Information card for entry 4310633

Structure parameters

• Formula: C21 H17 Cu N3 O2
• Calculated formula: C21 H17 Cu N3 O2
• SMILES: C(#N)c1ccc(C2=c3ccc[n]3[Cu]3(OC(=CC(=[O]3)C)C)n3c2ccc3)cc1
• Title of publication: Heteroleptic Copper Dipyrromethene Complexes: Synthesis, Structure, and Coordination Polymers
• Authors of publication: Sara R. Halper; Mitchell R. Malachowski; Heather M. Delaney; Seth M. Cohen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1242 - 1249
• a: 11.9543 ± 0.001 Å
• b: 20.6386 ± 0.0018 Å
• c: 7.6606 ± 0.0007 Å
• α: 90°
• β: 103.165 ± 0.002°
• γ: 90°
• Cell volume: 1840.4 ± 0.3 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 5
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No