Information card for entry 7152377

Structure parameters

• Formula: C50 H44 N4 O Si
• Calculated formula: C50 H44 N4 O Si
• SMILES: c1c2cc(C(=c3ccc(C(=c4ccc(=C(c5ccc(=C2c2ccccc2)n5)c2ccccc2)[nH]4)c2ccccc2)n3)c2ccccc2)n1COCC[Si](C)(C)C
• Title of publication: Regulation of NH-tautomerism in N-confused porphyrin by N-alkylation.
• Authors of publication: Toganoh, Motoki; Yamamoto, Takaaki; Hihara, Takayoshi; Akimaru, Hisanori; Furuta, Hiroyuki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 22
• Pages of publication: 4367 - 4374
• a: 10.344 ± 0.004 Å
• b: 13.082 ± 0.005 Å
• c: 14.935 ± 0.006 Å
• α: 85.488 ± 0.009°
• β: 83.72 ± 0.008°
• γ: 80.284 ± 0.009°
• Cell volume: 1976.3 ± 1.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1429
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No