Crystallography Open Database

Information card for entry 4003245

Preview

Coordinates	4003245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 N2 O3
Calculated formula	C20 H24 N2 O3
SMILES	O=C([O-])[C@@H](NC(=O)[C@@H]([NH3+])CCc1ccccc1)CCc1ccccc1
Title of publication	Molecular Engineering of Self-Assembling Diphenylalanine Analogues Results in the Formation of Distinctive Microstructures
Authors of publication	Pellach, Michal; Mondal, Sudipta; Shimon, Linda J. W.; Adler-Abramovich, Lihi; Buzhansky, Ludmila; Gazit, Ehud
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	12
Pages of publication	4341
a	15.6387 ± 0.0007 Å
b	11.6835 ± 0.0005 Å
c	16.3316 ± 0.0011 Å
α	90°
β	117.909 ± 0.002°
γ	90°
Cell volume	2637 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
231461 (current)	2019-11-22	cif/ Adding structures of 4003245 via cif-deposit CGI script.	4003245.cif