Information card for entry 1504515

Structure parameters

• Formula: C168 H191 N22 Zn2
• Calculated formula: C168 H191 N22 Zn2
• SMILES: CC(C)(C)c1cc(C2=c3ccc4=C5c6ccc7=C(c8ccc9C(=c%10ccc2[n]%10[Zn](n34)(n89)([n]67)[n]2c(C3=c4ccc6C(=c7ccc8=C(c9ccc%10=C(c%11ccc3n%11[Zn]([n]3c5c[nH]n3)([n]46)(n78)[n]9%10)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)c[nH]n2)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc(c1)C(C)(C)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C.c1ccccc1.C(#N)C.C(#N)C.C(#N)C.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Dimeric assemblies from 1,2,3-triazole-appended Zn(II) porphyrins with control of NH-tautomerism in 1,2,3-triazole.
• Authors of publication: Maeda, Chihiro; Yamaguchi, Shigeru; Ikeda, Chusaku; Shinokubo, Hiroshi; Osuka, Atsuhiro
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 549 - 552
• a: 13.1202 ± 0.0013 Å
• b: 16.6253 ± 0.0016 Å
• c: 17.5706 ± 0.0017 Å
• α: 78.601 ± 0.002°
• β: 81.694 ± 0.002°
• γ: 89.735 ± 0.002°
• Cell volume: 3716.5 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No