Crystallography Open Database

Information card for entry 2243216

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Structure parameters

Chemical name	(<i>E</i>)-3-(3-Iodophenyl)-1-(4-iodophenyl)prop-2-en-1-one
Formula	C15 H10 I2 O
Calculated formula	C15 H10 I2 O
SMILES	c1(ccc(cc1)I)C(=O)/C=C/c1cc(ccc1)I
Title of publication	Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-(3-iodophenyl)-1-(4-iodophenyl)prop-2-en-1-one
Authors of publication	Spruce, Kieran J.; Hall, Charlie L.; Potticary, Jason; Pridmore, Natalie E.; Cremeens, Matthew E.; D'ambruoso, Gemma D.; Matsumoto, Masaomi; Warren, Gabrielle I.; Warren, Stephen D.; Hall, Simon R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	1
Pages of publication	72 - 76
a	7.265 ± 0.0007 Å
b	32.864 ± 0.003 Å
c	5.8446 ± 0.0006 Å
α	90°
β	92.277 ± 0.002°
γ	90°
Cell volume	1394.3 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200.01 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.273
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
245308 (current)	2019-12-18	cif/ hkl/ Adding structures of 2243216 via cif-deposit CGI script.	2243216.cif 2243216.hkl