Information card for entry 7104275

Structure parameters

• Common name: Hydrochloride salt of O2-Methyl 1-(4-benzylpiperazin-1- yl)diazen-1-ium-1,2-diolate
• Formula: C12 H19 Cl N4 O2
• Calculated formula: C12 H19 Cl N4 O2
• SMILES: [Cl-].O=N(N1CC[NH+](Cc2ccccc2)CC1)=NOC
• Title of publication: Nanometre-sized titanium dioxide-catalyzed reactions of nitric oxide with aliphatic cyclic and aromatic amines.
• Authors of publication: Huang, Zhangjian; Zhang, Yihua; Fang, Lei; Zhang, Zhiguo; Lai, Yisheng; Ding, Ye; Cao, Fengqi; Zhang, Ji; Peng, Sixun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 13
• Pages of publication: 1763 - 1765
• a: 7.076 ± 0.0014 Å
• b: 9.024 ± 0.0018 Å
• c: 22.863 ± 0.005 Å
• α: 90°
• β: 96.14 ± 0.03°
• γ: 90°
• Cell volume: 1451.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No