Information card for entry 7715462

Structure parameters

• Formula: C55 H42 N10 Zn
• Calculated formula: C55 H42 N10 Zn
• SMILES: [Zn]123([n]4c5=Nc6n1c(N=c1[n]2c(N=c2n3c(=Nc4c3c5cccc3)c3c2cccc3)c2c1cccc2)c1c6cccc1)=C1N(c2c(N1C)cccc2)C.c1(ccccc1)C.c1cccc(c1)C
• Title of publication: Inducing ring distortions in unsubstituted metallophthalocyanines using axial N-heterocyclic carbenes.
• Authors of publication: Kidd, Steven R.; Zhou, Wen; Warren, Jeffrey J.; Leznoff, Daniel B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 6537 - 6546
• a: 12.0211 ± 0.0004 Å
• b: 15.8643 ± 0.0006 Å
• c: 23.5955 ± 0.0009 Å
• α: 90°
• β: 91.751 ± 0.002°
• γ: 90°
• Cell volume: 4497.7 ± 0.3 ų
• Cell temperature: 189.99 K
• Ambient diffraction temperature: 189.99 K
• Number of distinct elements: 4
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No