Information card for entry 2210145

Structure parameters

• Chemical name: 1,8-Bis(3-formyl-2-oxido-5-methylbenzyl}-1,8-diaza-4,11-diazoniacyclotetradecane chloroform solvate
• Formula: C29 H41 Cl3 N4 O4
• Calculated formula: C29 H41 Cl3 N4 O4
• SMILES: Cc1cc(c(c(c1)CN1CCC[NH2+]CCN(Cc2c(c(cc(C)c2)C=O)[O-])CCC[NH2+]CC1)[O-])C=O.C(Cl)(Cl)Cl
• Title of publication: 1,8-Bis(3-formyl-5-methyl-2-oxidobenzyl)-1,8-diaza-4,11-diazoniacyclotetradecane chloroform solvate
• Authors of publication: D. Gayathri; D. Velmurugan; K. Ravikumar; S. Sreedaran; V. Narayanan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3714 - o3715
• a: 11.1366 ± 0.0005 Å
• b: 11.2816 ± 0.0005 Å
• c: 14.2124 ± 0.0007 Å
• α: 69.564 ± 0.001°
• β: 84.559 ± 0.001°
• γ: 67.11 ± 0.001°
• Cell volume: 1539.74 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes