Information card for entry 7227884

Structure parameters

• Formula: C60 H62 Cl3 N6 O4.5
• Calculated formula: C60 H62 Cl3 N6 O4.5
• SMILES: COC.c1cccc2c1n(c(c1ccc(OC)cc1)n2)Cc1c(CC)c(c(c(c1CC)Cn1c2c(nc1c1ccc(OC)cc1)cccc2)CC)Cn1c2ccccc2nc1c1ccc(OC)cc1.OC.C(Cl)(Cl)Cl
• Title of publication: Perfect symmetrical cyclic aromatic trimer motif in tripodal molecule
• Authors of publication: Sathiyashivan, Shankar Deval; Kumar, Chakka Kiran; Shankar, Bhaskaran; Sathiyendiran, Malaichamy; Masram, Dhanraj T.
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 28
• Pages of publication: 17297
• a: 9.5121 ± 0.0003 Å
• b: 17.4396 ± 0.0006 Å
• c: 18.5025 ± 0.0007 Å
• α: 111.433 ± 0.002°
• β: 103.318 ± 0.002°
• γ: 102.732 ± 0.001°
• Cell volume: 2618.36 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No