Information card for entry 7214281

Structure parameters

• Chemical name: Di-ethylammonium-1,1'-binaphthyl-2,2'-dicarboxylate
• Formula: C30 H36 N2 O4
• Calculated formula: C30 H36 N2 O4
• SMILES: c1(c(ccc2ccccc12)C(=O)[O-])c1c(ccc2ccccc12)C(=O)[O-].C([NH2+]CC)C.C(C)[NH2+]CC
• Title of publication: Salts of the scissor-shaped racemic host 1,1′-binaphthyl-2,2′-dicarboxylic acid with amines: structure and thermal stability
• Authors of publication: Jacobs, Ayesha; Báthori, Nikoletta B.; Kabwit, Rodriguez Y.; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 2462
• a: 17.416 ± 0.004 Å
• b: 11.358 ± 0.002 Å
• c: 13.74 ± 0.003 Å
• α: 90°
• β: 92.41 ± 0.03°
• γ: 90°
• Cell volume: 2715.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No