Information card for entry 7706172

Structure parameters

• Formula: C62 H74 Mn2 N6 O21
• Calculated formula: C60 H68 Mn2 N6 O20
• Title of publication: Deciphering supramolecular isomerization in coordination polymers: connected molecular squares <i>vs.</i> fused hexagons.
• Authors of publication: Gupta, Vijay; Laha, Biswajit; Khullar, Sadhika; Mandal, Sanjay K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 2221 - 2232
• a: 9.879 ± 0.004 Å
• b: 12.369 ± 0.004 Å
• c: 14.629 ± 0.005 Å
• α: 69.652 ± 0.007°
• β: 87.876 ± 0.007°
• γ: 71.709 ± 0.007°
• Cell volume: 1586.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0357
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No