Information card for entry 2008470

Structure parameters

• Chemical name: 7-oxa-bicyclo[2.2.1]heptane-2-exo,3-exo-dicarboxylato-(2,2'-bipyridine-N,N') manganese(II) 7-oxa-bicyclo[2.2.1]heptane-2-exo,3-exo-dicarboxylic acid monohydrate
• Formula: C26 H28 Mn N2 O11
• Calculated formula: C26 H28 Mn N2 O11
• SMILES: [Mn]123(OC(=O)[C@@H]4[C@H](C(=O)O1)[C@@H]1[O]2[C@H]4CC1)([n]1ccccc1c1[n]3cccc1)[O]=C1O[Mn]23(OC(=O)[C@H]4[C@@H]1[C@H]1[O]2[C@@H]4CC1)[n]1ccccc1c1[n]3cccc1.OC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2O[C@H]1CC2.O.OC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2O[C@@H]1CC2.O
• Title of publication: (2,2'-Bipyridine-<i>N</i>,<i>N</i>')(7-oxabicyclo[2.2.1]heptane-2-<i>exo</i>,3-<i>exo</i>-dicarboxylato-κ^3^<i>O</i>^2,3,7^)manganese(II)‒7-oxabicyclo[2.2.1]heptane-2-<i>exo</i>,3-<i>exo</i>-dicarboxylic acid‒water (1/1/1)
• Authors of publication: Baumeister, Ute; Hartung, Helmut; Kaplonek, Roland
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 715 - 717
• a: 12.0311 ± 0.0016 Å
• b: 24.574 ± 0.003 Å
• c: 8.9357 ± 0.0011 Å
• α: 90°
• β: 99.245 ± 0.014°
• γ: 90°
• Cell volume: 2607.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No