Crystallography Open Database

Information card for entry 7232896

Preview

Coordinates	7232896.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	13.7 ± 0.004 Å
b	5.4468 ± 0.0008 Å
c	7.8567 ± 0.0011 Å
α	90°
β	98.401 ± 0.018°
γ	90°
Cell volume	580 ± 0.2 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.0616
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
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.	7232896.cif
215940	2019-06-14	cif/ Adding structures of 7232896, 7232897 via cif-deposit CGI script.	7232896.cif