Information card for entry 2012603

Structure parameters

• Chemical name: 6,21-diaza-3,9,18,24-tetraazoniatricyclo[22.2.2.2^11,14^]triaconta- 11,13,24,26(1),27,29-hexaene benzene-1,2,4,5-tetracarboxylate hexahydrate
• Formula: C34 H56 N6 O14
• Calculated formula: C34 H56 N6 O14
• SMILES: c1c2ccc(c1)C[NH2+]CCNCC[NH2+]Cc1ccc(cc1)C[NH2+]CCNCC[NH2+]C2.O.O.c1c(C(=O)[O-])c(cc(C(=O)[O-])c1C(=O)[O-])C(=O)[O-].O.O.O.O
• Title of publication: The binary adduct of 3,6,9,16,19,22-hexaazatricyclo[22.2.2.2^11,14^]triaconta-11,13,24,26(1),27,29-hexaene and benzene-1,2,4,5-tetracarboxylic acid
• Authors of publication: Zhu, Long-Gen; Ellern, Arkady M.; Kostić, Nenad M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o129 - o130
• a: 7.0983 ± 0.0011 Å
• b: 9.3947 ± 0.0015 Å
• c: 13.88 ± 0.002 Å
• α: 87.686 ± 0.003°
• β: 79.635 ± 0.003°
• γ: 79.498 ± 0.003°
• Cell volume: 895.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes