View EntryDate of entry : 04/04/2011

The molecular structure of 2-phenylbenzimidazole:
a new example of incommensurate modulated intramolecular torsion

Zuniga, F.J.; Palatinus, L.; Palatinus, L.; Cabildo, P.; Claramunt, R.M. Zeitschrift fur Kristallographie 221 281 - 287 (2006)

[ B-IncStrDB ID: 3802E4VHpr ]
Molecular crystals of 2-phenylbenzimidazole, C13H10N2, exhibit a one-dimensional incommensurate structure. The structure has been solved by charge flipping and refined using the superspace formalism in the (3 + 1) D superspace group C2/c(0b0) s0 with modulation wave-vector q = 0.368b*. The unit cell contains 8 molecules, each one disorderly occupying two configurations related by inversion center. The refinement based on a molecular model with two rigid-body parts per molecule includes up to second order Fourier amplitudes for the modulation. The displacive modulation involves a significant intra-molecular twist between the phenyl and the benzimidazole parts.
Submitted by : F. J. Zuņiga [UPV/EHU]CIF File | doi:10.1524/zkri.2006.221.4.281


Chemical Properties

Common Name: 2-Phenylbenzimidazole   [Help]
Structural Formula Sum: C13 H10 N2   [Help]
Weight: 194.2 Daltons  [Help]

Crystallographic Properties

a: 17.579(8) Å  [Help]
b: 8.97(2) Å  [Help]
c: 13.842(3) Å  [Help]
α: 90 °  [Help]
β: 104.94(10) °  [Help]
γ: 90 °  [Help]
Volume: 2108.9(12) Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name: C2/c(0β0)s0   [Help]
Number of Formula Units: 8   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 0.074 &mm;  [Help]
Description of the crystal: prismatic   [Help]
Absorption-correction type: none   [Help]
Intensity Measure Temperature: 90 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
Radiation source: fine-focus sealed tube   [Help]
Intensities measure method: ω-scans   [Help]
Total measured intensities #: 80516   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 18084   [Help]
# of observed reflections: 1512   [Help]
Residual factor for the observed reflns.: 9.67   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 90 K  [Help]
Radiation source: fine-focus sealed tube   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
_diffrn_measurement_device_type: Oxford Diffraction CCD   [Help]

  •  Additional Diffraction Data Information   

  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)