Growth and Characterization of Benzimidazolium Salicylate: NLO Property from a Centrosymmetric Crystal

Table 1

Crystal data and structure refinement for BSL crystal.

Empirical formula	C14H12N2O3
Formula weight	256.26
Temperature	295(2) K
Wavelength	0.71073 Å
Crystal system	Monoclinic
Space group	P21/
Unit cell dimensions	= 7.4776(3) Å	α = 90°.
	= 6.7002(2) Å	= 94.445(2)°.
	= 24.9017(9) Å	γ = 90°.
Volume	1243.86(8)
	4
Density (calculated)	1.368 Mg/m^3
Absorption coefficient	0.098 mm^−1
(000)	536
Crystal size	0.34 × 0.30 × 0.25 mm^3
Theta range for data collection	2.73 to 39.35°.
Index ranges	−10 ≤   ≤ 10, −11 ≤ ≤ 9, −35 ≤ ≤ 35
Reflections collected	23125
Independent reflections	4606 [(int) = 0.0244]
Completeness to theta = 25.00°	99.9%
Absorption correction	Semiempirical from equivalents
Max. and min. transmission	0.9759 and 0.9674
Refinement method	Full-matrix least squares on
Data/restraints/parameters	4606/1/176
Goodness-of-fit on	1.031
Final indices [ > 2sigma()]	= 0.0481, = 0.1237
indices (all data)	= 0.0822, = 0.1422
Extinction coefficient	0.025(3)
Largest diff. peak and hole	0.348 and −0.259 e Å^−3