Crystallography Open Database

Information card for entry 1564047

Preview

Coordinates	1564047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H23 N3 O4
Calculated formula	C13 H23 N3 O4
SMILES	O=C([O-])[C@H](n1c[n+](cc1)[C@@H](C(=O)[O-])C(C)C)C(C)C.[NH4+]
Title of publication	Homochiral imidazolium-based dicarboxylate compounds: Structure and solution behaviour
Authors of publication	Caballero, Pedro; Colodrero, Rosario M.P.; Conejo, María del Mar; Pastor, Antonio; Álvarez, Eleuterio; Montilla, Francisco; Carrasco, Carlos J.; Nicasio, Antonio I.; Galindo, Agustín
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	513
Pages of publication	119923
a	11.1555 ± 0.0009 Å
b	11.1555 ± 0.0009 Å
c	12.526 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1558.8 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
267382 (current)	2021-07-08	cif/ Adding structures of 1564044, 1564045, 1564046, 1564047 via cif-deposit CGI script.	1564047.cif