Information card for entry 1551664

Structure parameters

• Formula: C100 H94 N8 S4
• Calculated formula: C100 H94 N8 S4
• SMILES: c12ccc(c3cc(CCC)c(=C(c4ccccc4)c4c(CCC)cc(c5ccc(c6c(c(CCC)c(=C(c7ccccc7)c7c(CCC)cc1[nH]7)n6)c1c6c7ccc(c8cc(c(C(=c9c(cc(c%10ccc(c%11cc(c(C(=c(c1CCC)n6)c1ccccc1)[nH]%11)CCC)s%10)n9)CCC)c1ccccc1)[nH]8)CCC)s7)s5)[nH]4)n3)s2
• Title of publication: Synthesis and Crystal Structure of bis[24]dithahexaphyrin(1.0.0.1.0.0)
• Authors of publication: ISHIMARU, Yoshihiro; SHIMOYAMA, Naoyuku; FUJIHARA, Takashi
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2014
• Journal volume: 30
• Journal issue: 0
• Pages of publication: 29
• a: 14.8374 ± 0.0015 Å
• b: 25.661 ± 0.003 Å
• c: 24.038 ± 0.002 Å
• α: 90°
• β: 93.736 ± 0.001°
• γ: 90°
• Cell volume: 9132.8 ± 1.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1624
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No