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Crystal and molecular structure of the phenyl‐trimethine‐merocyanine C 9 ONH 9
Author(s) -
Kulpe S.,
Schulz B.
Publication year - 1979
Publication title -
kristall und technik
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0023-4753
DOI - 10.1002/crat.19790140205
Subject(s) - merocyanine , molecule , crystal structure , crystallography , diffractometer , chemistry , valence (chemistry) , organic chemistry
The phenyl‐trimethin‐merocyanine crystallizes in the space group I 4 with 8 molecules per unit cell. The lattice constants are a = b = 16.121 Å, c = 6.549 Å, α = β = γ = 90°. The intensities were measured with an automatic single crystal diffractometer. The solution of the structure was obtained by applying the convolution molecule method and the R‐value method. The refinement was performed by least‐squares blockdiagonal method to an R‐value of 7.2% for 1067 independent reflexions. The C–C‐bond lengths within the plane of the trimethin chain alternate as in the molecule structure of the morpholylpentamethine‐merocyanine and thus point to a distinct polyenic behaviour. The valence angles within the chain alternate as well. This property indicates a polymethinic behaviour of the molecule. The geometry of the molecule proves the merocyanines to have an intermediate position between the polymethinic and the polyenic state. For a more detailed discussion we refer to the discussion of the morpholyl‐pentamethine‐merocyanine structure.