View EntryDate of entry : 08/11/2010


Structural phase transitions in polyphenyls. VIII. The modulated structure of
phase III of biphenyl (T=20K) from neutron diffraction data.

Baudour, J.L.; Sanquer, M. Acta Cryst. B 39 75 - 84 (1983)

[ B-IncStrDB ID: 392EAYjQc ]
 
Submitted by : System [B-IncStrDB]CIF File

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biphenyl_MOD

Chemical Properties

Common Name: Biphenyl   [Help]
Structural Formula: C12 H10   [Help]
Weight: 154.2 Daltons  [Help]

Crystallographic Properties

Exp. Crystal Type of Struc.: mod   [Help]
a: 7.77(2) Å  [Help]
b: 5.57(1) Å  [Help]
c: 9.44(2) Å  [Help]
α: 90 °  [Help]
β: 93.7(2) °  [Help]
γ: 90 °  [Help]
Volume: 407.7(15) Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name (H-M): P 1 a 1   [Help]
Space Group Name: Pa(0β0)0   [Help]
Number of Formula Units: 2   [Help]

  •  Additional Crystal Information   

Experimental Data

Intensity Measure Temperature: 20 K  [Help]
Radiation source: neutron 1.26\%A   [Help]
Max Order of Satellite Reflections: 1   [Help]

  •  Additional Experimental Information   

Refinement Properties

Modulation function desc.: Displacive modulation:Fourier series. 1st-order harmonics.   [Help]
Structure factors calc. details: Bessel functions   [Help]
# of observed reflections: 538   [Help]
Refinement Special Details:
The phenyl rings were considered as rigid blocks. Phenyl rings are related by a
centre of inversion at (0,-1/4,0).

WARNING: The published thermal displacement parameters, Biso, have been
converted to Uiso.
  [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 20 K  [Help]
Radiation source: neutron 1.26\%A   [Help]


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Refinement Summary