Crystallography Open Database

Information card for entry 7223717

Preview

Coordinates	7223717.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Naphthalaldehydic acid cyclised isomer 15.
Formula	C12 H8 O3
Calculated formula	C12 H8 O3
SMILES	O=C1OC(O)c2cccc3cccc1c23
Title of publication	Two modes of peri-interaction between an aldehyde group and a carboxylate anion in naphthalaldehydate salts
Authors of publication	Saritemur, Gizem; Nomen Miralles, Laura; Husson, Deborah; Pitak, Mateusz B.; Coles, Simon J.; Wallis, John D.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	948
a	12.135 ± 0.015 Å
b	3.979 ± 0.005 Å
c	18.38 ± 0.02 Å
α	90°
β	91.4 ± 0.03°
γ	90°
Cell volume	887.2 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0597
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175958 (current)	2016-02-05	cif/ Updating files of 7223717, 7223718, 7223719, 7223720, 7223721, 7223722, 7223723, 7223724 Original log message: Adding full bibliography for 7223717--7223724.cif.	7223717.cif
173490	2016-01-05	cif/ Adding structures of 7223717, 7223718, 7223719, 7223720, 7223721, 7223722, 7223723, 7223724 via cif-deposit CGI script.	7223717.cif