Information card for entry 7008692

Structure parameters

• Formula: C32 H38 Ba2 Cl4 N12 O17
• Calculated formula: C32 H38 Ba2 Cl4 N12 O17
• SMILES: [Ba]1234567([n]9[n]%10[Ba]%11%12%13%14%15([n]%17[n]4c4C=[N]3CC[N]2(CC[N]1=Cc9ccc%10C=[N]%13CC[N]%12(CC[N]%11=Cc%17cc4)Cc1cccc[n]%141)Cc1cccc[n]51)([OH2]6)(OCl(=O)(=O)=O)OCl(=[O]%15)(=O)=O)(OCl(=O)(=O)=O)OCl(=[O]7)(=O)=O
• Title of publication: Dimetallic complexes of a structurally versatile pyridazine-containing Schiff-base macrocyclic ligand with pendant pyridine arms.
• Authors of publication: Weitzer, Markus; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 14
• Pages of publication: 2448 - 2454
• a: 9.0103 ± 0.0004 Å
• b: 12.6609 ± 0.0006 Å
• c: 21.3721 ± 0.001 Å
• α: 87.314 ± 0.001°
• β: 84.393 ± 0.001°
• γ: 69.873 ± 0.001°
• Cell volume: 2278.03 ± 0.18 ų
• Cell temperature: 83 ± 2 K
• Ambient diffraction temperature: 83 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No