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Crystal structure of a tetrazole derivative

Yathirajan, HS and Nethaji, M and Prabhuswamy, B and Raju, CR and Nagaraja, P and Shashikanth, S and Ponnuswamy, MN and Palani, K (2006) Crystal structure of a tetrazole derivative. In: Crystal Research and Technology, 41 (3). pp. 299-303.

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5-(4'-Methyl-1,1'-biphenyl-2-yl)-1H-tetrazole(MBT), $C_{28}H_{24}N8$, CCDC: 223082, F.W.=472.55, triclinic, P1, a=4.99(1)Å, b=14.25(4)Å, c=16.63(5)Å,$\alpha$ = 90.27(5)°, $\beta$= 91.19(5)°,$\gamma$= 90.64(5)°, V = 1182(6)Å3, Z = 4, D$_{cal}$ = 1.327 $Mgm^{-3}$,$\mu= 0.084mm^{-1}$, $F_{000}$ = 496,$\lambda$(MoK$\alpha$) = 0.71073Å, final R1 and wR2 are 0.0924 and 0.2309, respectively. There are two crystallographically independent molecules in the asymmetric unit. The dihedral angles between the two phenyl rings of the biphenyl ring system are 44.2(2)° and 44.3(2)° for the two molecules respectively. The molecules are stabilized by N-H...N and C-H...N types of intermolecular hydrogen bonds in the unit cell in addition to van der Waals forces.

Item Type: Journal Article
Publication: Crystal Research and Technology
Publisher: WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information: Copyright of this article belongs to WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Keywords: Crystal structure;Conformation;Tetrazole;Hydrogen bonding; MBT
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 30 Jun 2006
Last Modified: 27 Aug 2008 12:08
URI: http://eprints.iisc.ac.in/id/eprint/7367

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