Information card for entry 7230594

Structure parameters

• Chemical name: DMAN 4-nitrobenzoic acid 4-nitrobenzoate
• Formula: C35 H33 N5 O12
• Calculated formula: C35 H33 N5 O12
• 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: 14.6269 ± 0.0004 Å
• b: 18.1672 ± 0.0005 Å
• c: 20.9527 ± 0.0006 Å
• α: 93.416 ± 0.002°
• β: 104.461 ± 0.003°
• γ: 107.5 ± 0.003°
• Cell volume: 5086.9 ± 0.3 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 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: 0.0524
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No