Information card for entry 7029986

Structure parameters

• Formula: C48 H34 Br Mn N4 O2
• Calculated formula: C48 H34 Br Mn N4 O2
• SMILES: Br[Mn]123[n]4c5ccc4C(=c4n1c(cc4)=C(c1[n]2c(cc1)=C(c1n(cc(c31)C=5c1ccccc1)CC(=O)OCC)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: A 13C and 1H NMR spectroscopic investigation of the structure of the iminium ion with a dipolar form in metal complexes of 2-N-substituted N-confused porphyrins.
• Authors of publication: Chang, Wen-Pin; Lin, Wen-Chain; Chen, Jyh-Horung; Wang, Shin-Shin; Tung, Jo-Yu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 43
• Pages of publication: 13454 - 13464
• a: 10.484 ± 0.0006 Å
• b: 13.3709 ± 0.0007 Å
• c: 14.5682 ± 0.0008 Å
• α: 82.57 ± 0.004°
• β: 78.087 ± 0.004°
• γ: 88.875 ± 0.004°
• Cell volume: 1981.36 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1079
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2313
• Weighted residual factors for all reflections included in the refinement: 0.2445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No