Information card for entry 4104800

Structure parameters

• Formula: C34 H46 Mn2 N6 O15
• Calculated formula: C34 H34 Mn2 N6 O15
• Title of publication: A Porous Coordination Polymer Exhibiting Reversible Single-Crystal to Single-Crystal Substitution Reactions at Mn(II) Centers by Nitrile Guest Molecules
• Authors of publication: Madhab C. Das; Parimal K. Bharadwaj
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10942 - 10949
• a: 18.408 ± 0.006 Å
• b: 15.037 ± 0.005 Å
• c: 16.357 ± 0.006 Å
• α: 90°
• β: 111.575 ± 0.005°
• γ: 90°
• Cell volume: 4210 ± 2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.1064
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No