Information card for entry 1502058

Structure parameters

• Common name: IB1
• Formula: C44 H44 N2
• Calculated formula: C44 H44 N2
• SMILES: N1(CCCCCC)c2c(C3=C(C4C(C(c5ccccc5)=C5c6c(N(CCCCCC)C=45)cccc6)=C13)c1ccccc1)cccc2
• Title of publication: Synthesis of a pentalene centered polycyclic fused system.
• Authors of publication: Yin, Xiaodong; Li, Yongjun; Zhu, Yulan; Kan, Yuhe; Li, Yuliang; Zhu, Daoben
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1520 - 1523
• a: 5.4753 ± 0.0011 Å
• b: 22.659 ± 0.005 Å
• c: 13.406 ± 0.003 Å
• α: 90°
• β: 96.93 ± 0.03°
• γ: 90°
• Cell volume: 1651.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No