Information card for entry 2020979

Structure parameters

• Chemical name: <i>N</i>^2^,<i>N</i>^3^-Bis[2,6-bis(propan-2-yl)phenyl]butane-2,3-diamine
• Formula: C28 H44 N2
• Calculated formula: C28 H44 N2
• Title of publication: A chiral diamine: practical implications of a three-stereoisomer cocrystallization
• Authors of publication: Dolinar, Brian S.; Samedov, Kerim; Maloney, Andrew G. P.; West, Robert; Khrustalev, Victor N.; Guzei, Ilia A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 54 - 61
• a: 12.992 ± 0.005 Å
• b: 12.399 ± 0.005 Å
• c: 23.385 ± 0.009 Å
• α: 90°
• β: 92.81 ± 0.013°
• γ: 90°
• Cell volume: 3763 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes