Information card for entry 4308290

Structure parameters

• Formula: C74 H25 Cl F30 N10 O3 Zn2
• Calculated formula: C74 H25 Cl F30 N10 O3 Zn2
• SMILES: c12ccc3=C(c4ccc5C(=c6ccc7C8(c9ccc%10=C(c%11ccc%12C(=c%13ccc(C1c1c(c(c(c(c1F)F)F)F)F)[n]%13[Zn]1(n%11%12)([Cl][Zn]([n]23)(n45)([n]67)[O]81)[n]9%10)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(#N)C.C(#N)C.C(#N)C.C(#N)C.O.O
• Title of publication: Group 12 Metal Complexes of [26]Hexaphyrin(1.1.1.1.1.1)
• Authors of publication: Shigeki Mori; Soji Shimizu; Ji-Young Shin; Atsuhiro Osuka
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4374 - 4376
• a: 12.159 ± 0.003 Å
• b: 14.35 ± 0.003 Å
• c: 22.245 ± 0.005 Å
• α: 97.11 ± 0.004°
• β: 97.185 ± 0.004°
• γ: 110.593 ± 0.003°
• Cell volume: 3545.5 ± 1.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No