Information card for entry 7217400

Structure parameters

• Formula: C31 H58 N2 O3
• Calculated formula: C31 H58 N2 O3
• SMILES: [O-]C1=CC(=O)C(NCCCCCCCCCCCC)=CC1=[NH+]CCCCCCCCCCCC.OC
• Title of publication: Rapid and facile solvent-free mechanosynthesis in a cell lysis mill: preparation and mechanochemical complexation of aminobenzoquinones
• Authors of publication: Fang, Yuan; Salamé, Nadime; Woo, Simon; Bohle, D. Scott; Friščić, Tomislav; Cuccia, Louis A.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 31
• Pages of publication: 7180
• a: 6.6943 ± 0.0006 Å
• b: 15.4475 ± 0.0015 Å
• c: 15.5647 ± 0.0015 Å
• α: 94.626 ± 0.001°
• β: 98.453 ± 0.001°
• γ: 101.528 ± 0.001°
• Cell volume: 1549.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216617
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No