Information card for entry 7223979

Structure parameters

• Formula: C60 H44 Br2 N4 O2 Sn
• Calculated formula: C60 H44 Br2 N4 O2 Sn
• SMILES: c1(ccc(C)cc1)C1=c2n3c(=C(c4ccc(cc4)C)c4[n]5c(=C(c6ccc(cc6)C)c6n7[Sn]35(Oc3c(cccc3)Br)([n]3c1ccc3=C(c1ccc(cc1)C)c7cc6)Oc1c(cccc1)Br)cc4)cc2
• Title of publication: Selective CO2uptake and vapor adsorption study within Sn(iv) porphyrin crystals
• Authors of publication: Wang, S.; Knowles, G. P.; Chaffee, A. L.; Langford, S. J.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 1515
• a: 36.626 ± 0.002 Å
• b: 36.626 ± 0.002 Å
• c: 10.4295 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12116.4 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No