Information card for entry 2229991

Structure parameters

• Chemical name: 2,6-Diaminopyridinium tetraphenylborate‒1,2-bis(5,7-dimethyl-1,8-naphthyridin-2-yl)diazene (1/1)
• Formula: C49 H46 B N9
• Calculated formula: C49 H46 B N9
• SMILES: Cc1cc(C)c2c(n1)nc(cc2)N=Nc1ccc2c(C)cc(C)nc2n1.c1(cccc([nH+]1)N)N.c1ccccc1[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 2,6-Diaminopyridinium tetraphenylborate‒1,2-bis(5,7-dimethyl-1,8-naphthyridin-2-yl)diazene (1/1)
• Authors of publication: Mudraboyina, Bhanu P.; Wang, Hong-Bo; Newbury, Roaxanne; Wisner, James A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1222
• a: 9.27 ± 0.0008 Å
• b: 14.5143 ± 0.001 Å
• c: 15.9754 ± 0.0013 Å
• α: 93.623 ± 0.005°
• β: 104.266 ± 0.005°
• γ: 101.876 ± 0.005°
• Cell volume: 2023.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes