Information card for entry 7101746

Structure parameters

• Formula: C34 H51 N3
• Calculated formula: C34 H51 N3
• SMILES: C(C1C(=C(C(=Cc2c(c(c(C=C3C(=C(C(C(C)(C)C)=N3)CC)CC)[nH]2)CC)CC)N=1)CC)CC)(C)(C)C
• Title of publication: Free-base tripyrrins.
• Authors of publication: Bröring, Martin; Prikhodovski, Serguei; Tejero, Esther Cónsul
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 8
• Pages of publication: 876 - 877
• a: 11.1869 ± 0.0009 Å
• b: 24.34 ± 0.002 Å
• c: 11.6741 ± 0.0011 Å
• α: 90°
• β: 93.714 ± 0.01°
• γ: 90°
• Cell volume: 3172.1 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• 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: 0.1263
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.69
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No