Information card for entry 4505568

Structure parameters

• Chemical name: hexakis(dimethylammonium) [dodekakis(mu-pyrazine-2,5-dicarboxylato) -k2N,O:kO')hexaindate(III)]
• Formula: C84 H72 In6 N30 O48
• Calculated formula: C84 H72 In6 N30 O48
• SMILES: c12cnc3c[n]2[In]24567([n]8cc(C9=[O][In]%10%11%12%13%14(O9)[n]9c(cnc(c9)C9=[O][In]%15%16%17%18([n]%19c(cnc(c%19)C%19=[O][In]%20%21%22%23([n]%24c(cnc(c%24)C(=[O]%13)O%12)C(=O)O%22)([n]%12c(cnc(c%12)C%12=[O][In]%13%22%24(OC3=[O]%13)([n]3c(cnc(c3)C3=[O][In]%13%25%26([n]%27c(cnc(c%27)C(=[O]4)O2)C(=O)O%13)([n]2c(cnc(c2)C(=[O]%21)O%20)C(=O)O%25)(O3)[O]=C(c2c[n]%10c(cn2)C(=O)O%14)O%26)C(=O)O%22)([n]2c(cnc(c2)C(=[O]%16)O%15)C(=O)O%24)O%12)C(=O)O%23)O%19)C(=O)O%17)([n]2c(cnc(c2)C(=[O]6)O7)C(=O)O%18)O9)C(=O)O%11)ncc8C(=O)O5)OC1=O.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C
• 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: 20.962 ± 0.003 Å
• b: 20.962 ± 0.003 Å
• c: 32.498 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12367 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No