Crystallography Open Database

Information card for entry 7240141

Preview

Coordinates	7240141.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-Naphthalene acetic acid + 2,4,6-triaminopyrimidine
Chemical name	1-Naphthalene acetic acid + 2,4,6-triaminopyrimidine
Formula	C16 H17 N5 O2
Calculated formula	C16 H17 N5 O2
SMILES	[O-]C(=O)Cc1c2c(ccc1)cccc2.[nH+]1c(N)cc(nc1N)N
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	11.7424 ± 0.0009 Å
b	11.8549 ± 0.0008 Å
c	12.719 ± 0.0007 Å
α	104.86 ± 0.005°
β	93.046 ± 0.006°
γ	112.269 ± 0.007°
Cell volume	1561.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0907
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.1849
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54184 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.	7240141.cif