Information card for entry 7230592

Structure parameters

• Chemical name: DMAN 4-amino benzoic acid 4-aminobenzoate hydrate
• Formula: C84 H104 N12 O16
• Calculated formula: C84 H104 N12 O16
• Title of publication: Tuning charge-assisted and weak hydrogen bonds in molecular complexes of the proton sponge DMAN by acid co-former substitution
• Authors of publication: Saunders, Lucy K.; Nowell, Harriott; Spencer, Helen C. E.; Hatcher, Lauren E.; Shepherd, Helena J.; Thomas, Lynne H.; Jones, Charlotte L.; Teat, Simon J.; Raithby, Paul R.; Wilson, Chick C.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 22
• Pages of publication: 3074
• a: 13.3902 ± 0.0006 Å
• b: 17.4977 ± 0.0007 Å
• c: 19.3081 ± 0.0009 Å
• α: 85.639 ± 0.004°
• β: 70.634 ± 0.004°
• γ: 69.986 ± 0.004°
• Cell volume: 4006.6 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1953
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No