Information card for entry 7220454

Structure parameters

• Formula: C71 H76 N4 O5 Zn
• Calculated formula: C71 H76 N4 O5 Zn
• SMILES: [Zn]123([O]4CCOCC4)[n]4c5=C6c7n3c3C(=c8[n]2c(C2=c9n1c1=C(c4cc5)c4c(c1c9c1c2ccc(c1)C(C)(C)C)cc(cc4)C(C)(C)C)cc8)c1c(c3c7c2c6ccc(c2)C(C)(C)C)cc(cc1)C(C)(C)C.O1CCOCC1.OC(C)C
• Title of publication: Ring-fused porphyrins: extension of π-conjugation significantly affects the aromaticity and optical properties of the porphyrin π-systems and the Lewis acidity of the central metal ions.
• Authors of publication: Saegusa, Yuta; Ishizuka, Tomoya; Komamura, Keiyu; Shimizu, Soji; Kotani, Hiroaki; Kobayashi, Nagao; Kojima, Takahiko
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 15001 - 15011
• a: 19.126 ± 0.002 Å
• b: 17.2247 ± 0.0018 Å
• c: 19.215 ± 0.002 Å
• α: 90°
• β: 93.303 ± 0.002°
• γ: 90°
• Cell volume: 6319.7 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1637
• Residual factor for significantly intense reflections: 0.1176
• Weighted residual factors for significantly intense reflections: 0.2997
• Weighted residual factors for all reflections included in the refinement: 0.3252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No