Crystallography Open Database

Information card for entry 2206144

2206143 << 2206144 >> 2206145

Preview

Structure parameters

Chemical name	2-Phenoxybenzoic acid
Formula	C13 H10 O3
Calculated formula	C13 H10 O3
SMILES	c1(c(Oc2ccccc2)cccc1)C(=O)O
Title of publication	2-Phenoxybenzoic acid at room temperature
Authors of publication	Andrew Parkin; Suzanne M. Harte; Donnie Carmichael; Scott Currie; Lorna Drummond; Adam Haahr; Kevin Haggerty; Tracey Hunter; André Lamarque; Loretta Lawton; Craig Martin; Jennifer E. Mathieson; Thomas McGlone; Julie McGregor; Liam McMillan; Louise Robertson; Robert Thatcher; Steven Vance; Chick C. Wilson
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	7
Pages of publication	o2280 - o2282
a	5.2736 ± 0.0005 Å
b	7.7366 ± 0.0006 Å
c	13.6863 ± 0.001 Å
α	89.184 ± 0.006°
β	83.433 ± 0.006°
γ	74.64 ± 0.006°
Cell volume	534.84 ± 0.08 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for all reflections	0.1637
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.1637
Goodness-of-fit parameter for all reflections included in the refinement	0.9314
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2206144.html