Information card for entry 2104514

Structure parameters

• Chemical name: N-Benzyl-2-(5-(methoxymethyl)-6-oxo-2-phenyl-1,6-dihydropyrimidin-4-yl)- ethanaminium 2,4,6-trinitrophenolate
• Formula: C27 H26 N6 O9
• Calculated formula: C27 H26 N6 O9
• SMILES: O=c1[nH]c(nc(c1COC)CC[NH2+]Cc1ccccc1)c1ccccc1.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
• Title of publication: Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
• Authors of publication: Marsh, Richard E.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: 782 - 783
• a: 38.553 ± 0.009 Å
• b: 6.882 ± 0.002 Å
• c: 27.215 ± 0.007 Å
• α: 90°
• β: 128.14 ± 0.02°
• γ: 90°
• Cell volume: 5679 ± 3 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No