Information card for entry 7214283

Structure parameters

• Chemical name: Di-n-butylammonium-1,1'-binaphthyl-2,2'-dicarboxylate
• Formula: C38 H52 N2 O4
• Calculated formula: C38 H52 N2 O4
• SMILES: O=C([O-])c1c(c2c3ccccc3ccc2C(=O)[O-])c2c(cc1)cccc2.[NH2+](CCCC)CCCC.[NH2+](CCCC)CCCC
• 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: 11.8142 ± 0.0013 Å
• b: 12.3251 ± 0.0014 Å
• c: 13.3363 ± 0.0015 Å
• α: 64.614 ± 0.002°
• β: 86.613 ± 0.002°
• γ: 83.622 ± 0.002°
• Cell volume: 1743.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No