Crystallography Open Database

Information card for entry 7231760

Preview

Coordinates	7231760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H14 O2
Calculated formula	C7 H14 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	38.19 ± 0.02 Å
b	4.088 ± 0.002 Å
c	9.951 ± 0.005 Å
α	90°
β	90.206 ± 0.01°
γ	90°
Cell volume	1553.5 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.2448
Weighted residual factors for all reflections included in the refinement	0.2534
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	7231760.cif
211800	2018-11-06	cif/ Adding structures of 7231754, 7231755, 7231756, 7231757, 7231758, 7231759, 7231760, 7231761, 7231762 via cif-deposit CGI script.	7231760.cif