Information card for entry 8100202

Structure parameters

• Formula: C38 H31 N9 O8
• Calculated formula: C38 H31 N9 O8
• SMILES: O=C([O-])c1cccc(N(=O)=O)c1.O=C(O)c1cccc(N(=O)=O)c1.N(Cc1[nH+]c2ccccc2[nH]1)(Cc1nc2c([nH]1)cccc2)Cc1[nH]c2c(n1)cccc2
• Title of publication: Crystal structure of [bis(2-benzimidazolylmethyl)(2-benzimidazoliummethyl)] amine 3-nitrobenzoate 3-nitrobenzoic acid, (C~24~H~22~N~7~)(C~7~H~4~NO~4~) (C~7~H~5~NO~4~)
• Authors of publication: Ji, Bao-Ming; Jian, Fang-Fang; Sun, Ping-Ping; Du, Chen-Xia; Ding, Kui-Ling
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2004
• Journal volume: 219
• Journal issue: 4
• Pages of publication: 466 - 468
• a: 12.2678 ± 0.001 Å
• b: 12.4912 ± 0.001 Å
• c: 13.3483 ± 0.001 Å
• α: 91.23 ± 0.002°
• β: 100.087 ± 0.002°
• γ: 114.919 ± 0.001°
• Cell volume: 1816 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No