Crystallography Open Database

Information card for entry 1545658

Preview

Coordinates	1545658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H30 N O5
Calculated formula	C17 H30 N O5
SMILES	O=C(OC1CC([N](=O)C(C1)(C)C)(C)C)C1(COC(OC1)(C)C)C
Title of publication	Polyurethane based organic macromolecular contrast agents (PU-ORCAs) for magnetic resonance imaging
Authors of publication	Garmendia, Sofiem; Mantione, Daniele; Alonso-de Castro, Silvia; Jehanno, Coralie; Lezama, Luis; Hedrick, James L.; Mecerreyes, David; Salassa, Luca; Sardon, Haritz
Journal of publication	Polym. Chem.
Year of publication	2017
Journal volume	8
Journal issue	17
Pages of publication	2693
a	17.1821 ± 0.0002 Å
b	6.16924 ± 0.00007 Å
c	17.8483 ± 0.0002 Å
α	90°
β	106.502 ± 0.0015°
γ	90°
Cell volume	1814 ± 0.04 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
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
196525 (current)	2017-05-06	cif/ Updating files of 1545658 Original log message: Adding full bibliography for 1545658.cif.	1545658.cif
194574	2017-03-29	cif/ Adding structures of 1545658 via cif-deposit CGI script.	1545658.cif