Crystallography Open Database

Information card for entry 7248220

Preview

Coordinates	7248220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.5 H38.5 N2 O5.25
Calculated formula	C15 H31 N2 O4
SMILES	OCC[N+](C)(C)C.[N]1(=O)C(CC(CC1(C)C)C(=O)[O-])(C)C
Title of publication	Understanding the effects of targeted modifications on the 1 : 2 Choline And GEranate structure.
Authors of publication	Dobre, Ana; Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Kay, Christopher W. M.; Palumbo, Oriele; Roessler, Maxie M.; Welton, Tom
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2024
Journal volume	26
Journal issue	11
Pages of publication	8858 - 8872
a	15.2287 ± 0.0015 Å
b	23.0298 ± 0.0018 Å
c	5.8087 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2037.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0876
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
291068 (current)	2024-04-05	cif/ Updating files of 7248220 Original log message: Adding full bibliography for 7248220.cif.	7248220.cif
289951	2024-02-24	cif/ Adding structures of 7248220 via cif-deposit CGI script.	7248220.cif