Information card for entry 2210628

Structure parameters

• Chemical name: (Benzene-1,2-dicarboxylato)bis[4-(1H-1,3,7,8-tetraazacyclopenta[l]phenanthren- 2-yl)phenol]manganese(II)
• Formula: C46 H28 Mn N8 O6
• Calculated formula: C46 H28 Mn N8 O6
• SMILES: c1ccc2c3c4[n](cccc4c4[nH]c(nc24)c2ccc(O)cc2)[Mn]24([n]13)([n]1c3c5c(ccc[n]25)c2nc([nH]c2c3ccc1)c1ccc(O)cc1)OC(=O)c1c(C(=O)O4)cccc1
• Title of publication: (Benzene-1,2-dicarboxylato)bis[4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)phenol]manganese(II)
• Authors of publication: Qing-Wei Wang; Zhi-Xin Yu; Xiao-Hong Zhao; Guang-Bo Che
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2538 - m2539
• a: 19.024 ± 0.004 Å
• b: 11.375 ± 0.002 Å
• c: 17.513 ± 0.004 Å
• α: 90°
• β: 98.77 ± 0.03°
• γ: 90°
• Cell volume: 3745.5 ± 1.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 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: 0.0567
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes