Information card for entry 7031046

Structure parameters

• Formula: C91 H80 Ag2 B22 Cl32 N8
• Calculated formula: C78 H70 Ag2 B22 Cl26 N8
• SMILES: c1(c2c3cc(cc4cc(cc(c2c2c5cccc[n]5[Ag]5([n]2[n]12)[n]1c(c6c7cc(cc8cc(cc(c6c([n]16)c1cccc[n]19)c78)C(C)(C)C)C(C)(C)C)c1cccc[n]51)c34)C(C)(C)C)C(C)(C)C)c1cccc[n]1[Ag]269.c1(c(cccc1)Cl)Cl.Cl[B]1234[B]567([B]89%10([B]%11%12%13([B]%141([B]258%11Cl)([B]12%13([B]5%10%12([B]879([B]736([CH]158[B]4%1427Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.[B]1234([B]567([B]89%10([B]%11%12%13([B]%141([B]258%11Cl)([B]12%13([B]5%10%12([B]879([B]736([CH]158[B]4%1427Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.c1(c(cccc1)Cl)Cl
• Title of publication: Cu(i) and Ag(i) complexes of 7,10-bis-N-heterocycle-diazafluoranthenes: programmed molecular grids?
• Authors of publication: Rahanyan, Nelli; Duttwyler, Simon; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 28
• Pages of publication: 11027 - 11038
• a: 12.8147 ± 0.0002 Å
• b: 14.1011 ± 0.0002 Å
• c: 18.4969 ± 0.0002 Å
• α: 75.5567 ± 0.0007°
• β: 74.1397 ± 0.0007°
• γ: 73.6649 ± 0.0007°
• Cell volume: 3031 ± 0.07 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No