Information card for entry 7101627

Structure parameters

• Formula: C72 H60 N2 S4 Se2
• Calculated formula: C72 H60 N2 S4 Se2
• SMILES: [se]1c2c3[se]c(C(=c4nc(=C(c5sc(c6sc(c7sc(c8sc(C(=c9c(cc(cc9C)C)C)c9nc(=C(c1cc2)c1c(cc(cc1C)C)C)cc9)cc8)cc7)cc6)cc5)c1c(cc(cc1C)C)C)cc4)c1c(cc(cc1C)C)C)cc3
• Title of publication: Near IR absorbing planar aromatic [34]octaphyrins(1.1.0.1.1.0.0.0) containing a quaterthiophene subunit.
• Authors of publication: Kumar, Rajeev; Misra, Rajneesh; Chandrashekar, Tavarekere K; Suresh, Eringathodi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 1
• Pages of publication: 43 - 45
• a: 20.276 ± 0.004 Å
• b: 21.24 ± 0.004 Å
• c: 21.313 ± 0.004 Å
• α: 81.06 ± 0.03°
• β: 62.88 ± 0.03°
• γ: 66.62 ± 0.03°
• Cell volume: 7495 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No