Rathore R S, Narasimhamurthy T, Vijay T, Yathirajan H S, Nagaraja P
Oriental Organization of Molecular and Structural Biology, 204 Agarwal Bhavan, Malleshwaram, Bangalore 560055, India.
Acta Crystallogr C. 2006 Jan;62(Pt 1):o36-8. doi: 10.1107/S0108270105038114. Epub 2005 Dec 16.
In the crystal structure of the title salt, C7H7Cl2N2O2+.Cl-, the chloride anions participate in extensive hydrogen bonding with the aminium cations and indirectly link the molecules through multiple N+-H...Cl- salt bridges. There are two independent molecules in the asymmetric unit, related by a pseudo-inversion center. The direct intermolecular coupling is established by C-H...O, C-H...Cl and C-Cl...Cl(-) interactions. A rare three-center (donor bifurcated) C-H...(O,O) hydrogen bond is observed between the methylene and nitro groups, with a side-on intramolecular component of closed-ring type and a head-on intermolecular component.
在标题盐C7H7Cl2N2O2 +·Cl−的晶体结构中，氯离子与铵阳离子参与广泛的氢键作用，并通过多个N+-H...Cl−盐桥间接连接分子。不对称单元中有两个独立的分子，通过一个假反演中心相关联。直接的分子间耦合通过C-H...O、C-H...Cl和C-Cl...Cl(−)相互作用建立。在亚甲基和硝基之间观察到一种罕见的三中心（供体分叉）C-H...(O,O)氢键，具有闭环型的侧向分子内成分和正面分子间成分。
