Information card for entry 7230593

Structure parameters

• Chemical name: DMAN 2-cyanobenzoic acid 2-cyanobenzoate
• Formula: C38 H33 N5 O6
• Calculated formula: C38 H33 N5 O6
• 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: 11.2829 ± 0.0004 Å
• b: 12.5029 ± 0.0005 Å
• c: 23.4257 ± 0.001 Å
• α: 90°
• β: 90.718 ± 0.002°
• γ: 90°
• Cell volume: 3304.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.8856 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No