Information card for entry 1513497

Structure parameters

• Formula: C59 H48 Cl4 N12 O4
• Calculated formula: C59 H48 Cl4 N12 O4
• SMILES: Clc1ccc(n2c(nc3ccc(O)cc23)N)cc1.Clc1ccc(n2c(nc3c2cc(O)cc3)N)cc1.Cc1ccccc1
• Title of publication: Reaction of Quinones and Guanidine Derivatives: Simple Access to Bis-2-aminobenzimidazole Moiety of Benzosceptrin and Other Benzazole Motifs.
• Authors of publication: Tran, Minh Quan; Ermolenko, Ludmila; Retailleau, Pascal; Nguyen, Thanh Binh; Al-Mourabit, Ali
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 920 - 923
• a: 14.849 ± 0.003 Å
• b: 12.95 ± 0.003 Å
• c: 30.051 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5779 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No