Information card for entry 7219933

Structure parameters

• Formula: C64 H54 N4 O2 Sn
• Calculated formula: C64 H54 N4 O2 Sn
• SMILES: c1(ccc(cc1)C)C1=c2n3c(=C(c4[n]5[Sn]63(Oc3cc(cc(c3)C)C)([n]3c1ccc3=C(c1ccc(cc1)C)c1n6c(cc1)C(=c5cc4)c1ccc(cc1)C)Oc1cc(cc(c1)C)C)c1ccc(cc1)C)cc2
• 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: 37.361 ± 0.005 Å
• b: 37.361 ± 0.005 Å
• c: 10.403 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12576 ± 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: 0.2125
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.2394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No