Information card for entry 7107706

Structure parameters

• Formula: C24 H22 N4
• Calculated formula: C24 H22 N4
• SMILES: [nH]1c2=C(c3nc(=Cc4[nH]c(C(=c5nc(C=c1cc2)cc5)CC)cc4)cc3)CC
• Title of publication: Structure-charge transport relationship of 5,15-Dialkylated porphyrins
• Authors of publication: Li Zhou; Zong-Xiang Xu; Ye Zhou; Yan Feng; Xiang-Ge Zhou; Hai-Feng Xiang; V.A.L. Roy
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5139
• a: 13.1977 ± 0.0004 Å
• b: 12.7229 ± 0.0004 Å
• c: 11.5658 ± 0.0004 Å
• α: 90°
• β: 103.008 ± 0.002°
• γ: 90°
• Cell volume: 1892.21 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0871
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No