Crystallography Open Database

Information card for entry 7223723

Preview

Coordinates	7223723.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-dimethylaminopyridium naphthalaldehydate.naphthalaldehydic acidDMAP.14.15
Formula	C31 H26 N2 O6
Calculated formula	C31 H26 N2 O6
SMILES	[O-]C(=O)c1cccc2cccc(c12)C=O.O=C1OC(O)c2cccc3cccc1c23.[nH+]1ccc(N(C)C)cc1
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	15.3271 ± 0.0004 Å
b	8.3575 ± 0.0003 Å
c	20.696 ± 0.0006 Å
α	90°
β	105.966 ± 0.003°
γ	90°
Cell volume	2548.81 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0806
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
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.	7223723.cif
173490	2016-01-05	cif/ Adding structures of 7223717, 7223718, 7223719, 7223720, 7223721, 7223722, 7223723, 7223724 via cif-deposit CGI script.	7223723.cif