Crystallography Open Database

Information card for entry 1546053

Preview

Coordinates	1546053.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-Iodophenylalanine
Formula	C9 H12 I N O3
Calculated formula	C9 H12 I N O3
SMILES	Ic1ccc(C[C@H]([NH3+])C(=O)[O-])cc1.O
Title of publication	FDHALO17: Halogen effects on the solid-state packing of phenylalanine derivatives and the resultant gelation properties
Authors of publication	Ramalhete, Susana; Foster, Jamie S.; Green, Hayley R.; Nartowski, Karol P.; Heinrich, Margaux; Martin, Peter; Khimyak, Yaroslav Z.; Lloyd, Gareth O.
Journal of publication	Faraday Discuss.
Year of publication	2017
a	5.3139 ± 0.0003 Å
b	6.3152 ± 0.0004 Å
c	32.741 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1098.73 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.321
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196734 (current)	2017-05-18	cif/ Adding structures of 1546049, 1546050, 1546051, 1546052, 1546053 via cif-deposit CGI script.	1546053.cif