Information card for entry 7027790

Structure parameters

• Formula: C60 H56 Cl2 Mn N12 O12
• Calculated formula: C60 H56 Cl2 Mn N12 O12
• SMILES: [O-]Cl(=O)(=O)=O.c1cc(cc[n]1[Mn]([OH2])([OH2])([n]1ccc(cc1)c1ccncc1)([OH2])[OH2])c1ccncc1.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1.[O-]Cl(=O)(=O)=O.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1
• Title of publication: A novel three-dimensional triangular organic‒inorganic hybrid network self-assembled by mononuclear [Mn(4,4′-bipyridine)2(H2O)4]2+ cations and rich solvate 4,4′-bipyridine molecules through hydrogen-bonding and π‒π interactions †
• Authors of publication: Tong, Ming-Liang; Lee, Hung Kay; Chen, Xiao-Ming; Huang, Rong-Bin; Mak, Thomas C. W.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 21
• Pages of publication: 3657
• a: 7.822 ± 0.002 Å
• b: 14.306 ± 0.003 Å
• c: 14.919 ± 0.003 Å
• α: 63.78 ± 0.03°
• β: 87.6 ± 0.03°
• γ: 81.3 ± 0.03°
• Cell volume: 1479.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1501
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No