Information card for entry 1548691

Structure parameters

• Formula: C50.02 H45.02 Cl3.06 Cu N7 O6
• Calculated formula: C49 H44 Cu N7 O6
• SMILES: [Cu]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2[n]1c(c4cc5N(=O)=O)cc2N(=O)=O)c1ccc(cc1)C(C)(C)C)cc3)c1ccc(cc1)C(C)(C)C)c(N(=O)=O)c6)c1ccc(cc1)C(C)(C)C
• Title of publication: Copper beta-trinitrocorrolates
• Authors of publication: Manuela Stefanelli; Sara Nardis; Frank R. Fronczek; Kevin M. Smith; Roberto Paolesse
• Journal of publication: Journal of Porphyrins and Phthalocyanines
• Year of publication: 2013
• Journal volume: 17
• Pages of publication: 440
• a: 23.7684 ± 0.0015 Å
• b: 27.1189 ± 0.0015 Å
• c: 19.3749 ± 0.0019 Å
• α: 90°
• β: 124.292 ± 0.003°
• γ: 90°
• Cell volume: 10317.7 ± 1.4 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 6
• 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: 0.178
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.2233
• Weighted residual factors for all reflections included in the refinement: 0.2524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No