Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde Semicarbazone

Table 1

Crystal data and structure refinement details of BDSC crystal.

Identification code	BDSC
Empirical formula	C8H9N3O
Formula weight	163.18
Temperature	296(2) K
Wavelength	0.71073 Å
Crystal system	Monoclinic
Space group	P21/c
Unit cell dimensions	a = 11.935(3) Å; α = 90°
	b = 5.4455(10) Å; β = 102.341(9)°
	c = 12.918(3) Å; γ = 90°
Volume	820.2(3) Å^3
Z	4
Density (calculated)	1.321 Mg/m^3
Absorption coefficient	0.092 mm^−1
F(000)	344
Crystal size	0.300 × 0.250 × 0.200 mm^3
Theta range for data collection	3.229 to 24.994°
Index ranges	−14 ≤ h<=14, −6 ≤ k ≤ 6, and −15 ≤ l ≤ 15
Reflections collected	6814
Independent reflections	1444 [R(int) = 0.0504]
Completeness to theta = 24.994°	99.6%
Absorption correction	Semiempirical from equivalents
Max. and min. transmission	0.997 and 0.964
Refinement method	Full-matrix least-squares on F^2
Data/restraints/parameters	1444/0/121
Goodness of fit on F^2	1.183
Final R indices (I > 2sigma(I))	R1 = 0.0729; wR2 = 0.1834
R indices (all data)	R1 = 0.1091; wR2 = 0.2067
Extinction coefficient	n/a
Largest diff. peak and hole	0.233 and −0.262 e.Å^−3