Information card for entry 7219931

Structure parameters

• Formula: C64 H54 N4 O2 Sn
• Calculated formula: C64 H54 N4 O2 Sn
• SMILES: Cc1cc(O[Sn]234(n5c6=C(c7ccc(cc7)C)c7[n]3c(=C(c3ccc(cc3)C)c3n4c(C(=c4[n]2c(C(=c5cc6)c2ccc(cc2)C)cc4)c2ccc(cc2)C)cc3)cc7)Oc2c(ccc(C)c2)C)c(cc1)C
• Title of publication: Supramolecular materials with robust and tunable channels constructed from tin(iv)porphyrin phenolates
• Authors of publication: Wang, Shuang; Forsyth, Craig; Langford, Steven J.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 16
• Pages of publication: 3060
• a: 37.419 ± 0.005 Å
• b: 37.419 ± 0.005 Å
• c: 10.7471 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13032 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1501
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No