Information card for entry 7053191

Structure parameters

• Formula: C40 H38 N4 O2
• Calculated formula: C40 H38 N4 O2
• SMILES: [nH]1c2=Cc3nc(=C(c4[nH]c(C=c5nc(C(=c1cc2)c1ccc(cc1)O[C@H](CC)C)cc5)cc4)c1ccc(O[C@H](CC)C)cc1)cc3
• Title of publication: Molecular tectonics: chiral 1- and 2-D zinc coordination networks based on chiral porphyrins bearing pyridyl and ethynylpyridyl appended units
• Authors of publication: Marets, N.; Bulach, V.; Hosseini, M. W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 11
• Pages of publication: 3549
• a: 6.5426 ± 0.0004 Å
• b: 10.6326 ± 0.0006 Å
• c: 12.1705 ± 0.0007 Å
• α: 77.018 ± 0.002°
• β: 74.588 ± 0.002°
• γ: 87.095 ± 0.002°
• Cell volume: 795.3 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No