Crystal structure of 1,3,5-tris[(3,5-dimethylpyrazol)-1-ylmethyl]- 2,4,6-trimethylbenzene, C27H36N6

C27H36N6, triclinic, P1 (no. 2), a = 9.043(1) Å, b = 12.676(1) Å, c = 12.756(2) Å, * = 119.756(1)°, ) = 99.166(2)°, & = 91.012(1)°, V = 1245.2 Å, Z = 2, Rgt(F) = 0.044, wRref(F) = 0.130, T = 296 K. Source of material The title compound was prepared as described in literature [1], using 3,5-dimethylpyrazole instead of piperidin and recrystallized from methanol solution at room temperature to give the desired crystals suitable for single crystal X-ray diffraction. Discussion Tripodal ligands have been widely employed in many areas of inorganic chemistry [2]. The most common trigonal building blocks are rigid aryl-heterocyclic tripodal ligands [3,4]. Only few examples of flexible tripodal ligands are reported [5-7]. Compared with the rigid tripodal ligands, the flexible tripodal ligands have much more possible coordination modes due to the flexibility and low symmetry, and can adopt different conformations according to the geometric requirements of metal atoms. In the title flexible tripodal ligand, the C atoms (methyl and (3,5dimethyl-pyrazol)-1-ylmethyl) and benzene ring are approximately coplanar. The three pyrazol groups are arranged in an asymmetrical fashion with respect to the anchoring mesitylene ring, two pyrazol moieties located on one side of the central benzene ring and the other pyrazol moieties located on the opposite side of central benzene ring. The H atoms of all the methyl groups on the pyrazol and benzene rings are disordered. The dihedral angles between each pyrazol moiety are 121.1°, 101.1° and 38.5°, and the corresponding angles about benzene ring and pyrazol moiety are 100.4°, 80.2°, and 117.0°. In the title crystal structure there exist four types of intermolecular C–H···N hydrogen bonds (d(H12F···N4) = 2.747 Å and ∠C12–H12F···N4=140.26°, d(H16F···N4) = 2.615 Å and ∠C16–H16F···N4=172.70°, d(H7B···N5) = 2.485 Å and ∠C7–H7B···N5=146.15°, d(H9B···N2) = 2.487 Å and ∠C9–H9B···N2 = 142.85°), which are constructing the chain structure. 210 Z. Kristallogr. NCS 226 (2011) 210-212 / DOI 10.1524/ncrs.2011. 0097 © by Oldenbourg Wissenschaftsverlag, München Crystal: colorless block, size 0.36 × 0.37 × 0.39 mm Wavelength: Mo K* radiation (0.71073 Å) -: 0.72 cm−1 Diffractometer, scan mode: Bruker SMART CCD, "/% 2+max: 51° N(hkl)measured, N(hkl)unique: 9559, 4594 Criterion for Iobs, N(hkl)gt: Iobs > 2 ((Iobs), 3477 N(param)refined: 298 Programs: SHELXS-97, SHELXL-97 [8] Table 1. Data collection and handling. H(7A) 2i 0.5596 0.5086 0.6525 0.062 H(7B) 2i 0.5101 0.3675 0.5751 0.062 H(8A) 2i 0.7767 0.1922 0.1405 0.061 H(8B) 2i 0.6879 0.1247 0.1900 0.061 H(9A) 2i 0.9915 0.6547 0.5321 0.057 H(9B) 2i 0.9742 0.6021 0.3902 0.057 H(10A) 2i 0.50 0.5585 0.1329 0.2958 0.090 H(10B) 2i 0.50 0.4646 0.2146 0.3945 0.090 H(10C) 2i 0.50 0.6179 0.1769 0.4351 0.090 H(10D) 2i 0.50 0.5355 0.2167 0.4545 0.090 H(10E) 2i 0.50 0.6294 0.1350 0.3558 0.090 H(10F) 2i 0.50 0.4761 0.1727 0.3152 0.090 H(11A) 2i 0.50 0.7977 0.3398 0.1337 0.086 H(11B) 2i 0.50 0.9359 0.4362 0.2224 0.086 H(11C) 2i 0.50 0.7810 0.4800 0.1950 0.086 H(11D) 2i 0.50 0.8787 0.4975 0.2337 0.086 H(11E) 2i 0.50 0.7405 0.4011 0.1450 0.086 H(11F) 2i 0.50 0.8955 0.3574 0.1724 0.086 H(12A) 2i 0.50 0.7415 0.6237 0.7102 0.088 Table 2. Atomic coordinates and displacement parameters (in Å). Atom Site Occ. x y z Uiso