Information card for entry 1503232

Structure parameters

• Formula: C29 H44 Cl2 N4 O3
• Calculated formula: C29 H44 Cl2 N4 O3
• SMILES: c1(cccc(c1[O-])/C=N/c1c(cc(c(c1)Cl)Cl)N)N(=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Practical approach to structurally diverse monoimine salts and nonsymmetrical metallosalphen complexes.
• Authors of publication: Escudero-Adán, Eduardo C; Martínez Belmonte, Marta; Benet-Buchholz, Jordi; Kleij, Arjan W.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 4592 - 4595
• a: 16.1444 ± 0.0012 Å
• b: 14.8471 ± 0.001 Å
• c: 12.468 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2988.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No