Crystallography Open Database

Information card for entry 7231754

Preview

Coordinates	7231754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H12 O2
Calculated formula	C6 H12 O2
Title of publication	Structure determination of fatty acid ester biofuels via in situ cryocrystallisation and single crystal X-ray diffraction
Authors of publication	Prathapa, Siriyara Jagannatha; Slabbert, Cara; Fernandes, Manuel A.; Lemmerer, Andreas
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	1
Pages of publication	41
a	7.309 ± 0.011 Å
b	16.54 ± 0.02 Å
c	6.169 ± 0.009 Å
α	90°
β	108.823 ± 0.015°
γ	90°
Cell volume	705.9 ± 1.7 Å³
Cell temperature	159 ± 2 K
Ambient diffraction temperature	159 ± 2 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	0.1615
Residual factor for significantly intense reflections	0.1024
Weighted residual factors for significantly intense reflections	0.2479
Weighted residual factors for all reflections included in the refinement	0.2717
Goodness-of-fit parameter for all reflections included in the refinement	1.232
Diffraction radiation probe	x-ray
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
223517 (current)	2019-11-07	cif/ Updating files of 7231754, 7231755, 7231756, 7231757, 7231758, 7231759, 7231760, 7231761, 7231762 Original log message: Adding full bibliography for 7231754--7231762.cif.	7231754.cif
211800	2018-11-06	cif/ Adding structures of 7231754, 7231755, 7231756, 7231757, 7231758, 7231759, 7231760, 7231761, 7231762 via cif-deposit CGI script.	7231754.cif