Crystallography Open Database

Information card for entry 2021633

2021632 << 2021633 >> 2021634

Preview

Structure parameters

Chemical name	(1<i>E</i>,4<i>E</i>)-1,5-Bis(4-fluorophenyl)penta-1,4-dien-3-one
Formula	C17 H12 F2 O
Calculated formula	C17 H12 F2 O
Title of publication	ss-NMR and single-crystal X-ray diffraction in the elucidation of a new polymorph of bischalcone (1<i>E</i>,4<i>E</i>)-1,5-bis(4-fluorophenyl)penta-1,4-dien-3-one
Authors of publication	Ferreira, Lívia O. A.; Valdo, Ana Karoline S. M.; Nascimento Neto, José Antônio; Ribeiro, Leandro; da Silva, Jefferson R. D.; Queiroz Jr., Luiz H. K.; Perez, Caridad N.; Martins, Felipe T.
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	6
a	30.184 ± 0.003 Å
b	5.8907 ± 0.0005 Å
c	7.7144 ± 0.0006 Å
α	90°
β	98.04 ± 0.005°
γ	90°
Cell volume	1358.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
215301 (current)	2019-05-18	cif/ hkl/ Adding structures of 2021633 via cif-deposit CGI script.	2021633.cif 2021633.hkl