Information card for entry 2210933

Structure parameters

• Chemical name: (Naphthalene-1,4-dicarboxylato)bis[4-(1H-1,3,7,8- tetraazacyclopenta[l]phenanthren-2-yl)phenol]zinc(II) naphthalene-1,4-dicarboxylate dihydrate
• Formula: C62 H42 N8 O12 Zn
• Calculated formula: C62 H42 N8 O12 Zn
• SMILES: c1ccc2c3c4c(ccc[n]4[Zn]4([n]13)([n]1cccc3c1c1c(ccc[n]41)c1c3[nH]c(c3ccc(cc3)O)n1)OC(=O)c1ccc(C(=O)O)c3ccccc13)c1c2[nH]c(c2ccc(cc2)O)n1.C(=O)(c1ccc(C(=O)O)c2ccccc12)[O-].O.O
• Title of publication: (4-Carboxynaphthalene-1-carboxylato)bis[4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)phenol]zinc(II) 4-carboxynaphthalene-1-carboxylate dihydrate
• Authors of publication: Qing-Wei Wang; Zhi-Xin Yu; Qing-Long Meng; Xiao-Hong Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m3012 - m3013
• a: 17.141 ± 0.003 Å
• b: 16.729 ± 0.003 Å
• c: 19.595 ± 0.004 Å
• α: 90°
• β: 115.6 ± 0.03°
• γ: 90°
• Cell volume: 5067 ± 2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes