Supporting Information
Experimental evidence for ‘carbon bonding’ in the solid state
from charge density analysis
Sajesh P. Thomas, Mysore S. Pavan and T.N. Guru Row*
Solid state and Structural Chemistry Unit,
Indian Institute of Science, Bangalore 560012, India
S-1: Experimental section including data collection, structure refinement, multipole modeling
and computational details
F-1: ORTEP diagram of (a) Fenobam (b) Dimethylamine 4-hydroxybenzoate
T-1: Crystallographic details of the experimental charge density analysis
F-2: (i) (a) and (c) Variation of F
obs
/F
cal
with (sin )/ in I and II (ii) (b) and (d) Scatter plot
depicting the variation of Fobs with F
cal
for I and II respectively.
S-2: CSD Analysis
T-2: Summary of CSD Analysis
F-3: Histograms depicting various C A distance distribution along with corresponding
scatter plots showing the C A distance vs X–C A angle.
F-4: Fractal dimension plot of experimental and theoretical model (a)&(b) I (c)&(d) II
F-5: Residual, deformation and Laplacian of density maps for I
F-6: Deformation and Laplacian of density maps in C···Cl region
F-7: Residual, deformation and Laplacian of density maps for 4-hydroxybenzoate in II
F-8: Residual, deformation and Laplacian of density maps for Dimethylamine in II
F-9: Deformation and Laplacian of density maps in C···O region
T-3: Topological parameters of inter-molecular interactions from Experiment and Theory
(italics) in I
T-4: Topological parameters of inter-molecular interactions from Experiment and Theory
(italics) in II
T-5: Topological parameters of intramolecular bonds from Experiment and Theory (italics)
in I
T-6: Topological parameters of intramolecular bonds from Experiment and Theory (italics)
in II
F-10: Comparison of experimental and theoretical and
2
values for intramolecular bcps.
F-11: Laplacian profile for the C-Cl···C and C-O···C interaction region
F-12: Comparison between experiment and theory AIM charges (q) and atomic volumes in I
(a) and (b); II (c) and (d)
F-13: Theoretical bond paths together with bcp’s in the intermolecular regions of (a) I (b)
II
References
Electronic Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2013