Information card for entry 4505569

Structure parameters

• Chemical name: hexakis(diethylammonium) [dodekakis(mu-pyrazine-2,5-dicarboxylato) -k2N,O:kO')hexaindate(III)]
• Formula: C96 H96 In6 N30 O48
• Calculated formula: C96 H96 In6 N30 O48
• SMILES: c12cnc3c[n]2[In]24567([n]8c(cnc(c8)C8=[O][In]9%10%11%12%13([n]%14c(cnc(c%14)C%14=[O][In]%15%16%17%18(O%14)([n]%14c(cnc(c%14)C%14=[O][In]%19%20%21%22([n]%23c(cnc(c%23)C(=[O]%13)O%12)C(=O)O%21)([n]%12c(cnc(c%12)C%12=[O][In]%13%21%23([O]=C3O%13)([n]3c(cnc(c3)C3=[O][In]%13%24%25(OC(=[O]%13)c%13c[n]9c(cn%13)C(=O)O%11)([n]9c(cnc(c9)C(=[O]4)O5)C(=O)O%24)([n]4c(cnc(c4)C(=[O]%20)O%19)C(=O)O%25)O3)C(=O)O%21)([n]3c(cnc(c3)C(=[O]%16)O%15)C(=O)O%23)O%12)C(=O)O%22)O%14)C(=O)O%17)[n]3c(cnc(c3)C(=[O]7)O6)C(=O)O%18)C(=O)O%10)O8)C(=O)O2)OC1=O.CC[NH2+]CC.CC[NH2+]CC.CC[NH2+]CC.CC[NH2+]CC.CC[NH2+]CC.CC[NH2+]CC
• 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: 31.4338 ± 0.0009 Å
• b: 31.4338 ± 0.0009 Å
• c: 31.4338 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 31059.2 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No