Information card for entry 7127208

Structure parameters

• Chemical name: Dimethyl 2-(((1-(4,4'-bis(methoxycarbonyl)-[1,1'-biphenyl]-2-yl)-1H-1,2,3-triazol-4-yl)methyl)amino)-[1,1'-biphenyl]-4,4'-dicarboxylate
• Formula: C35 H30 N4 O8
• Calculated formula: C35 H30 N4 O8
• SMILES: c1(c(cc(cc1)C(=O)OC)NCc1cn(nn1)c1c(ccc(c1)C(=O)OC)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(=O)OC
• Title of publication: Second-order programming the synthesis of metal-organic frameworks.
• Authors of publication: Fishburn, Mitchell G.; Skelton, Dayne R.; Telfer, Shane G.; Wagner, Pawel; Richardson, Christopher
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 82
• Pages of publication: 12355 - 12358
• a: 10.5406 ± 0.0003 Å
• b: 10.8847 ± 0.0002 Å
• c: 13.6301 ± 0.0004 Å
• α: 94.515 ± 0.002°
• β: 101.132 ± 0.002°
• γ: 96.424 ± 0.002°
• Cell volume: 1516.65 ± 0.07 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 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: 0.0628
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No