Information card for entry 2015251

Structure parameters

• Chemical name: diaqua(pyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)indium(II) trihydrate, [In(C~6~H~4~NO~2~)(C~7~H~3~NO~4~)(H~2~O)~2~].3H~2~O
• Formula: C13 H17 In N2 O11
• Calculated formula: C13 H17 In N2 O11
• SMILES: C1(=O)c2cccc[n]2[In]23([n]4c(C(=O)O2)cccc4C(O3)=O)(O1)([OH2])[OH2].O.O.O
• Title of publication: An indium(III)‒water chain based on an unusual acyclic water pentamer
• Authors of publication: Chun-Bo Liu; Guang-Bo Che; Chuan-Bi Li; Yun-Cheng Cui
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m153 - m155
• a: 8.0818 ± 0.0016 Å
• b: 11.129 ± 0.002 Å
• c: 11.626 ± 0.002 Å
• α: 67.56 ± 0.03°
• β: 74.48 ± 0.03°
• γ: 69.55 ± 0.03°
• Cell volume: 894.6 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No