Information card for entry 7013647

Structure parameters

• Formula: C21 H32 N4
• Calculated formula: C21 H32 N4
• SMILES: CC(C)(C)/N=C/c1ccc([nH]1)C(c1ccc(/C=N/C(C)(C)C)[nH]1)(C)C
• Title of publication: Double-stranded, [4 + 4] helicates of Fe(II) and Mn(II) supported by an extended dipyrrolide ligand
• Authors of publication: Stuart D. Reid; Alexander J. Blake; Walter Köckenberger; Claire Wilson; Jason B. Love
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 23
• Pages of publication: 4387 - 4388
• a: 19.508 ± 0.002 Å
• b: 10.4058 ± 0.001 Å
• c: 10.7926 ± 0.001 Å
• α: 90°
• β: 112.609 ± 0.002°
• γ: 90°
• Cell volume: 2022.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No