Information card for entry 4505574

Structure parameters

• Chemical name: tetrakis(dimethylammonium) [octaacuatetrakis(mu-pyridazine-3,6-dicarboxylato) -k2N,O:k2N',O')bis(mu-pyridazine-3,6-dicarboxylato)-k2N,O:k2O',O'') bis(mu-pyridazine-3,6-dicarboxylato)-k2N,O:kO') tetrakis(mu-pyridazine-3,6-dicarboxylato)-kO:kO')octaindate(III)octahydrate]
• Formula: C80 H76 In8 N28 O68
• Calculated formula: C80 H76 In8 N28 O68
• SMILES: C[NH2+]C.C[NH2+]C.[OH]1[In]234([n]5c(ccc6C(=O)O[In]781([n]56)([OH2])OC(=O)c1ccc(C5=[O][In]69%10([OH][In]%11%12([n]%13c(ccc(C(=O)O3)n%13)C(=O)O%12)([n]3c(ccc(C(O9)=O)[n]63)C(O%11)=O)([OH2])OC(=O)c3ccc(C(=O)O[In]69%11%12([OH][In]%13([n]%14c(ccc(C(O%11)=O)[n]6%14)C(=O)O%13)([OH2])(OC(=O)c6ccc%11C(=O)O[In]%13%14([OH][In]%15%16([n]%17c(ccc(C(=O)O%14)[n]%13%17)C(=O)O%15)([OH2])([O]=C(c%13ccc(C(=O)O%12)[n]9n%13)O%16)OC(=O)c9ccc(C(=O)O4)nn9)([n]%11n6)([OH2])OC(=O)c4ccc(C(=O)O8)nn4)OC(=O)c4ccc(C(=O)O%10)nn4)[OH2])nn3)([OH2])O5)n[n]71)C(O2)=O)[OH2].O.O.O.O.C[NH2+]C.C[NH2+]C.O.O.O.O
• Title of publication: Structure-Directing Effect of Organic Cations in the Assembly of Anionic In(III)/Diazinedicarboxylate Architectures
• Authors of publication: Cepeda, Javier; Beobide, Garikoitz; Castillo, Oscar; Luque, Antonio; Pérez-Yáñez, Sonia; Román, Pascual
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1501
• a: 21.2339 ± 0.0001 Å
• b: 28.3875 ± 0.0001 Å
• c: 28.7497 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17329.7 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No