Crystallography Open Database

Information card for entry 7212989

Preview

Coordinates	7212989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N O3
Calculated formula	C14 H11 N O3
SMILES	Oc1ccccc1/C=[NH+]/c1ccccc1C(=O)[O-]
Title of publication	Hydrogen bonding properties and intermediate structure of N-(2-carboxyphenyl)salicylidenimine
Authors of publication	Ligtenbarg, Alette G. J.; Hage, Ronald; Meetsma, Auke; Feringa, Ben L.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	1999
Journal issue	4
Pages of publication	807
a	14.84 ± 0.001 Å
b	6.813 ± 0.001 Å
c	22.68 ± 0.001 Å
α	90°
β	97.796 ± 0.006°
γ	90°
Cell volume	2271.9 ± 0.4 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7212989.html