Information card for entry 7003145

Structure parameters

• Formula: C78 H105 N7 O4
• Calculated formula: C78 H105 N7 O4
• SMILES: Oc1c(cc(cc1/C=N/c1ccccc1/N=C/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.c1(O)c(cc(cc1/C=N/c1ccccc1/N=C/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.N#CC.C(#N)C.C(#N)C
• Title of publication: Autocatalytic demetalation of a Zn(salphen) complex provoked by unprotected N-heterocycles
• Authors of publication: Escudero-Adán, Eduardo C.; Benet-Buchholz, Jordi; Kleij, Arjan W.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 6
• Pages of publication: 734 - 737
• a: 9.9668 ± 0.0006 Å
• b: 11.7206 ± 0.0005 Å
• c: 33.5724 ± 0.0016 Å
• α: 81.394 ± 0.002°
• β: 82.282 ± 0.002°
• γ: 69.164 ± 0.002°
• Cell volume: 3610.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No