Information card for entry 7113084

Structure parameters

• Common name: doublyfusedrubyrin
• Formula: C64 H52 N2 S6
• Calculated formula: C64 H52 N2 S6
• SMILES: c12C(c3c(cc(cc3C)C)C)=c3nc(cc3)C(c3c(cc(cc3C)C)C)=c3sc4c(sc5c4sc(c5)=C(c4c(cc(cc4C)C)C)c4nc(cc4)=C(c4c(cc(cc4C)C)C)c4sc5c(s1)c(c2)sc5c4)c3
• Title of publication: Fused core-modified meso-aryl expanded porphyrins.
• Authors of publication: Chandrashekar, T. K.; Prabhuraja, V.; Gokulnath, S.; Sabarinathan, R.; Srinivasan, A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 32
• Pages of publication: 5915 - 5917
• a: 14.784 ± 0.003 Å
• b: 15.083 ± 0.003 Å
• c: 16.781 ± 0.007 Å
• α: 90°
• β: 117.69 ± 0.02°
• γ: 90°
• Cell volume: 3313.4 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3387
• Residual factor for significantly intense reflections: 0.2268
• Weighted residual factors for significantly intense reflections: 0.5036
• Weighted residual factors for all reflections included in the refinement: 0.5968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.755
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No