Information card for entry 7031041

Structure parameters

• Formula: C30 H28 N6
• Calculated formula: C30 H28 N6
• SMILES: n1nc(c2c3cc(cc4cc(cc(c2c1c1ncccn1)c34)C(C)(C)C)C(C)(C)C)c1ncccn1
• 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: 10.1555 ± 0.0002 Å
• b: 12.3482 ± 0.0003 Å
• c: 10.4107 ± 0.0002 Å
• α: 90°
• β: 98.7439 ± 0.0014°
• γ: 90°
• Cell volume: 1290.35 ± 0.05 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No