Crystallography Open Database

Information card for entry 1572308

Preview

Coordinates	1572308.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-(Benzyloxy)benzoic acid
Formula	C14 H12 O3
Calculated formula	C14 H12 O3
SMILES	O(c1ccc(cc1)C(=O)O)Cc1ccccc1
Title of publication	Redetermined structure of 4-(benzyloxy)benzoic acid
Authors of publication	Song, Qiuyi; Long, Sihui
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	8
Pages of publication	x240752
a	10.0564 ± 0.0005 Å
b	3.9985 ± 0.0002 Å
c	28.2235 ± 0.0014 Å
α	90°
β	97.744 ± 0.005°
γ	90°
Cell volume	1124.53 ± 0.1 Å³
Cell temperature	304.55 ± 0.1 K
Ambient diffraction temperature	304.55 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1572308.cif
294024	2024-08-07	cif/ Adding structures of 1572308 via cif-deposit CGI script.	1572308.cif