Information card for entry 7114307

Structure parameters

• Formula: C62 H76 N8 O8
• Calculated formula: C62 H76 N8 O8
• SMILES: [nH]1c2=Nc3nc(=Nc4[nH]c(N=c5c6c(c(n5)N=c1c1c2cccc1OC(C(C)C)C(C)C)cccc6OC(C(C)C)C(C)C)c1cccc(OC(C(C)C)C(C)C)c41)c1cccc(c31)OC(C(C)C)C(C)C.O=C(O)C(=O)O
• Title of publication: Formation and crystal structure of an unexpected inclusion complex of a metal-free phthalocyanine and oxalic acidElectronic supplementary information (ESI) available: experimental procedure to prepare compound 3 and its characterising data. See http://www.rsc.org/suppdata/cc/b1/b111133g/
• Authors of publication: Liu, Wei; Lee, Chi-Hang; Li, Hung-Wing; Lam, Chi-Keung; Wang, Jinzhi; Mak, Thomas C. W.; Ng, Dennis K. P.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 628
• a: 15.8962 ± 0.0015 Å
• b: 8.8141 ± 0.0009 Å
• c: 21.695 ± 0.002 Å
• α: 90°
• β: 99.911 ± 0.002°
• γ: 90°
• Cell volume: 2994.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1015
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1996
• Weighted residual factors for all reflections included in the refinement: 0.2195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No