Information card for entry 4116759

Structure parameters

• Formula: C42 H62 Cl4 N12 O4
• Calculated formula: C42 H54 Cl4 N12 O8
• SMILES: c1(ccccc1)N(C)C(=[NH2+])N(C)c1ccc(cc1)N(C)C(=[NH2+])N(C)c1ccc(N(C(=[NH2+])N(c2ccc(N(C(=[NH2+])N(c3ccccc3)C)C)cc2)C)C)cc1.O.O.O.O.[Cl-].[Cl-].O.O.O.O.[Cl-].[Cl-]
• Title of publication: N-Methylated Diphenylguanidines: Conformations, Propeller-Type Molecular Chirality, and Construction of Water-Soluble Oligomers with Multilayered Aromatic Structures
• Authors of publication: Aya Tanatani; Kentaro Yamaguchi; Isao Azumaya; Ryuuta Fukutomi; Koichi Shudo; Hiroyuki Kagechika
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 6433 - 6442
• a: 10.854 ± 0.002 Å
• b: 20.205 ± 0.002 Å
• c: 13.388 ± 0.002 Å
• α: 90°
• β: 113.59 ± 0.01°
• γ: 90°
• Cell volume: 2690.7 ± 0.7 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.0786
• Goodness-of-fit parameter for significantly intense reflections: 3.294
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No