Information card for entry 4309087

Structure parameters

• Chemical name: 1,4-bis-[10,15,20-tri(p-tolyl)porphyrin-5-yl]-1,3-butadiyne
• Formula: C94 H74 N8 O2 Zn2
• Calculated formula: C94 H74 N8 O2 Zn2
• Title of publication: 1H NMR Investigation of High-Spin and Low-Spin Iron(III)meso-Ethynylporphyrins
• Authors of publication: Anna Berlicka; Lechosław Latos-Grażyński; Tadeusz Lis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4522 - 4533
• a: 15.092 ± 0.003 Å
• b: 13.529 ± 0.003 Å
• c: 18.244 ± 0.003 Å
• α: 90°
• β: 104.54 ± 0.03°
• γ: 90°
• Cell volume: 3605.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No