Information card for entry 2015092

Structure parameters

• Common name: strychninium 5-nitrosalicylate bis(5-nitrosalicylic acid)
• Chemical name: strychninium‒5-nitrosalicylate‒5-nitrosalicylic acid (1/1/2)
• Formula: C42 H37 N5 O17
• Calculated formula: C42 H37 N5 O17
• SMILES: O1[C@H]2CC(=O)N3c4ccccc4[C@@]45[C@@H]3[C@H]2[C@H]2C[C@@H]4[NH+](CC5)CC2=CC1.Oc1c(cc(N(=O)=O)cc1)C(=O)O.Oc1c(cc(N(=O)=O)cc1)C(=O)[O-].Oc1c(cc(N(=O)=O)cc1)C(=O)O
• Title of publication: The proton-transfer compounds of strychnine with achiral salicylic acids: strychninium 3,5-dinitrosalicylate and the strychninium 5-nitrosalicylate bis(5-nitrosalicylic acid) adduct
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o464 - o468
• a: 7.5762 ± 0.0009 Å
• b: 12.3729 ± 0.0009 Å
• c: 20.891 ± 0.004 Å
• α: 90°
• β: 97.96 ± 0.01°
• γ: 90°
• Cell volume: 1939.4 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes