Information card for entry 4102962

Structure parameters

• Formula: C198 H205 Cl N16 Ni3
• Calculated formula: C198 H205 Cl N16 Ni3
• SMILES: c12=Cc3c4cc5C(=c6ccc7C(=c8ccc9=C(c(cc1c1cccc(c%10cc%11C(=c%12cc%13c%14=Cc%15c(cc%16=C(c%17cc(c%18C=c%10[n]%11[Ni](n%12%14)(n%17%18)[n]%15%16)c%10cccc4n%10)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)c4cccc(c%10cc%11=C(c%12ccc%14C(=c%15ccc%16C(=c%17cc(c%18=Cc%10[n]%11[Ni](n%17%18)([n]%15%16)n%12%14)c%10cccc%13n%10)c%10cc(cc(c%10)C(C)(C)C)C(C)(C)C)c%10cc(cc(c%10)C(C)(C)C)C(C)(C)C)c%10cc(cc(c%10)C(C)(C)C)C(C)(C)C)n4)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)n1)[n]2[Ni](n89)([n]67)n35)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.c1(ccccc1)Cl
• Title of publication: Directly Pd(II)-Bridged Porphyrin Belts with Remarkable Curvatures
• Authors of publication: Jianxin Song; Naoki Aratani; Ji Haeng Heo; Dongho Kim; Hiroshi Shinokubo; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11868 - 11869
• a: 17.66 ± 0.004 Å
• b: 22.964 ± 0.005 Å
• c: 28.213 ± 0.006 Å
• α: 81.593 ± 0.004°
• β: 88.742 ± 0.004°
• γ: 80.885 ± 0.004°
• Cell volume: 11176 ± 4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.1325
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No