Information card for entry 1567765

Structure parameters

• Common name: (C21H20N3)(C24H20B1)(C2H3N1)2
• Chemical name: 3,8-Diamino-5-ethyl-6-phenylphenanthridin-5-ium tetraphenylborate acetonitrile disolvate
• Formula: C49 H46 B N5
• Calculated formula: C49 H46 B N5
• SMILES: c1(c2cc(ccc2c2ccc(cc2[n+]1CC)N)N)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CC#N.CC#N
• Title of publication: Ethidium tetraphenylborate acetonitrile disolvate
• Authors of publication: Shimazaki, Runa; Sadakiyo, Masaaki
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 10
• Pages of publication: x220951
• a: 13.5215 ± 0.0013 Å
• b: 13.5537 ± 0.0014 Å
• c: 13.6079 ± 0.0014 Å
• α: 92.202 ± 0.004°
• β: 113.379 ± 0.003°
• γ: 117.604 ± 0.004°
• Cell volume: 1951.3 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0752
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No