Crystallography Open Database

Information card for entry 1519828

1519827 << 1519828 >> 1519829

Preview

Coordinates	1519828.cif
External links	PubChem

Structure parameters

Formula	C13 H19 F6 N2 O P
Calculated formula	C13 H19 F6 N2 O P
SMILES	CN1C(=O)[C@H](Cc2ccccc2)[NH2+]C1(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	5-Benzyl-2,2,3-trimethyl-imidazolidin-4-one
Authors of publication	Tomkinson, N.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	308
a	11.756 ± 0.0004 Å
b	15.6189 ± 0.0003 Å
c	18.4464 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3387.05 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1229
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1542
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519828.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519828.cif
137130	2015-05-21	cif/ Adding structures of 1519828 via cif-deposit CGI script.	1519828.cif