Crystallography Open Database

Information card for entry 2003350

2003349 << 2003350 >> 2003351

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Coordinates	2003350.cif
Original IUCr paper	HTML

Structure parameters

Common name	1:1 molecular complex of 2,3,4,5,6-pentafluoro-trans-cinnamic acid and 4-(N,N-dimethylamino)-trans-cinnamic acid
Formula	C20 H16 F5 N O4
Calculated formula	C20 H16 F5 N O4
SMILES	c1(c(c(c(c(c1F)F)F)F)F)/C=C/C(=O)O.c1(ccc(cc1)N(C)C)/C=C/C(=O)O
Title of publication	1:1 Molecular Complex of 2,3,4,5,6-Pentafluoro-<i>trans</i>-cinnamic Acid and 4-(<i>N</i>,<i>N</i>-Dimethylamino)-<i>trans</i>-cinnamic Acid
Authors of publication	Goud, B. S.; Reddy, P. K.; Panneerselvam, K.; Desiraju, G. R.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	4
Pages of publication	683 - 685
a	7.383 ± 0.001 Å
b	11.045 ± 0.002 Å
c	11.253 ± 0.002 Å
α	92.68 ± 0.02°
β	90.38 ± 0.02°
γ	95.93 ± 0.02°
Cell volume	911.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for all reflections	0.0919
Weighted residual factors for significantly intense reflections	0.0875
Goodness-of-fit parameter for all reflections	0.909
Goodness-of-fit parameter for significantly intense reflections	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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