Crystallography Open Database

Information card for entry 7232897

Preview

Coordinates	7232897.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methoxybenzene
Formula	C7 H8 O
Calculated formula	C7 H8 O
Title of publication	A structural exploration of anisole accessed through extreme crystallisation conditions
Authors of publication	Smith, Ellie Louvain; Ridout, Joe; Sellars, Jonathan David; Probert, Michael Richard
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	30
Pages of publication	4422
a	13.6132 ± 0.0007 Å
b	14.5917 ± 0.0008 Å
c	6.2617 ± 0.0003 Å
α	90°
β	95.935 ± 0.002°
γ	90°
Cell volume	1237.16 ± 0.11 Å³
Cell temperature	224 K
Ambient diffraction temperature	224 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	0.0544
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1557
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation probe	x-ray
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
223667 (current)	2019-11-07	cif/ Updating files of 7232896, 7232897 Original log message: Adding full bibliography for 7232896--7232897.cif.	7232897.cif
215940	2019-06-14	cif/ Adding structures of 7232896, 7232897 via cif-deposit CGI script.	7232897.cif