Crystallography Open Database

Information card for entry 7240142

Preview

Coordinates	7240142.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-Naphthalene acetic acid + 2-amino-4,6-dimethylpyrimidine
Chemical name	1-Naphthalene acetic acid + 2-amino-4,6-dimethylpyrimidine
Formula	C30 H29 N3 O4
Calculated formula	C30 H29 N3 O4
SMILES	OC(=O)Cc1c2c(ccc1)cccc2.n1c(nc(cc1C)C)N.OC(=O)Cc1c2c(cccc2)ccc1
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	7.4504 ± 0.0003 Å
b	12.4728 ± 0.0005 Å
c	28.0306 ± 0.001 Å
α	90°
β	95.076 ± 0.004°
γ	90°
Cell volume	2594.59 ± 0.17 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	0.0791
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1544
Weighted residual factors for all reflections included in the refinement	0.1681
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	7240142.cif