Crystallography Open Database

Information card for entry 7240140

Preview

Coordinates	7240140.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-Naphthalene acetic acid + 2-aminopyrimidine
Chemical name	1-Naphthalene acetic acid + 2-aminopyrimidine
Formula	C16 H15 N3 O2
Calculated formula	C16 H15 N3 O2
SMILES	OC(=O)Cc1c2c(cccc2)ccc1.Nc1ncccn1
Title of publication	Calcium Cyclic Carboxylates as Structural Models for Calcium Carbonate Scale Inhibitors
Authors of publication	Hong, Yuexian; Yufit, Dimitrii S.; Letzelter, Nathalie; Steed, Jonathan W.
Journal of publication	CrystEngComm
Year of publication	2020
a	10.3833 ± 0.0006 Å
b	6.9029 ± 0.0004 Å
c	20.2517 ± 0.0012 Å
α	90°
β	91.255 ± 0.003°
γ	90°
Cell volume	1451.19 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.128
Residual factor for significantly intense reflections	0.082
Weighted residual factors for significantly intense reflections	0.1882
Weighted residual factors for all reflections included in the refinement	0.2078
Goodness-of-fit parameter for all reflections included in the refinement	1.192
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
249425 (current)	2020-03-17	cif/ Adding structures of 7240140, 7240141, 7240142 via cif-deposit CGI script.	7240140.cif