Crystallography Open Database

Information card for entry 7058038

Preview

Coordinates	7058038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 F3 N O3
Calculated formula	C12 H20 F3 N O3
Title of publication	Synthesis and evaluation of chiral β-amino acid-based low-molecular-weight organogelators possessing a methyl/trifluoromethyl side chain
Authors of publication	Kodama, Koichi; Kawamata, Ryuta; Hirose, Takuji
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	7
Pages of publication	2882
a	14.394 ± 0.002 Å
b	13.015 ± 0.002 Å
c	22.744 ± 0.004 Å
α	90°
β	94.508 ± 0.002°
γ	90°
Cell volume	4247.6 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
224880 (current)	2019-11-08	cif/ Updating files of 7058036, 7058037, 7058038 Original log message: Adding full bibliography for 7058036--7058038.cif.	7058038.cif
212542	2018-12-12	cif/ Adding structures of 7058036, 7058037, 7058038 via cif-deposit CGI script.	7058038.cif