Information card for entry 4105192

Structure parameters

• Formula: C70 H16 Cl12 F30 S3 Se3
• Calculated formula: C70 H16 Cl12 F30 S3 Se3
• SMILES: C12C=CC(=C(c3ccc(C(=C4C=CC(=C(c5ccc(C(=C6C=CC(=C(c7ccc(C=1c1c(c(c(c(c1F)F)F)F)F)s7)c1c(c(c(c(c1F)F)F)F)F)[Se]6)c1c(c(c(c(c1F)F)F)F)F)s5)c1c(c(c(c(c1F)F)F)F)F)[Se]4)c1c(c(c(c(c1F)F)F)F)F)s3)c1c(c(c(c(c1F)F)F)F)F)[Se]2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Aromatic Expanded Isophlorins: Stable 30π Annulene Analogues with Diverse Structural Features
• Authors of publication: J. Sreedhar Reddy; Venkataramanarao G. Anand
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15433 - 15439
• a: 9.7036 ± 0.0004 Å
• b: 12.8407 ± 0.0005 Å
• c: 15.7989 ± 0.0006 Å
• α: 101.927 ± 0.002°
• β: 92.695 ± 0.002°
• γ: 94.785 ± 0.002°
• Cell volume: 1915.18 ± 0.13 ų
• Cell temperature: 248 ± 2 K
• Ambient diffraction temperature: 248 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No