Crystallography Open Database

Information card for entry 7232754

Preview

Coordinates	7232754.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-methylfuran
Formula	C5 H6 O
Calculated formula	C5 H6 O
Title of publication	In situ cryocrystallization and solid-state structures of furfural and some derivatives
Authors of publication	Seidel, Rüdiger W.; Goddard, Richard; Nöthling, Nils; Lehmann, Christian W.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	21
Pages of publication	3295
a	12.4727 ± 0.0015 Å
b	12.4727 ± 0.0015 Å
c	6.0594 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	942.65 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	106
Hermann-Mauguin space group symbol	P 42 b c
Hall space group symbol	P 4c -2ab
Residual factor for all reflections	0.0214
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0507
Weighted residual factors for all reflections included in the refinement	0.0509
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223690 (current)	2019-11-07	cif/ Updating files of 7232751, 7232752, 7232753, 7232754 Original log message: Adding full bibliography for 7232751--7232754.cif.	7232754.cif
215024	2019-05-10	cif/ Adding structures of 7232751, 7232752, 7232753, 7232754 via cif-deposit CGI script.	7232754.cif