Crystallography Open Database

Information card for entry 7247759

Preview

Coordinates	7247759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H40 O2
Calculated formula	C20 H40 O2
SMILES	O=C(O)CCCCCCCCCCCCCCCCCCC
Title of publication	New polymorphic phase of arachidic acid crystal: structure, intermolecular interactions, low-temperature stability and Raman spectroscopy combined with DFT calculations
Authors of publication	Cardoso, Luanny M. B.; de Oliveira Neto, João G.; Saraiva, Gilberto D.; Leite, Fábio F.; Ayala, Alejandro P.; dos Santos, Adenilson O.; de Sousa, Francisco F.
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	48
Pages of publication	34032 - 34044
a	48.445 ± 0.007 Å
b	7.1499 ± 0.001 Å
c	5.5267 ± 0.0008 Å
α	90°
β	92.785 ± 0.005°
γ	90°
Cell volume	1912.1 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
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	0.0968
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1902
Weighted residual factors for all reflections included in the refinement	0.2135
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
287717 (current)	2023-11-22	cif/ Adding structures of 7247758, 7247759 via cif-deposit CGI script.	7247759.cif