Crystallography Open Database

Information card for entry 4038063

Preview

Coordinates	4038063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H35 F6 N7 O12
Calculated formula	C34 H35 F6 N7 O12
Title of publication	Selective Carboxylate Recognition Using Urea-Functionalized Unclosed Cryptands: Mild Synthesis and Complexation Studies.
Authors of publication	Niedbała, Patryk; Majdecki, Maciej; Dąbrowa, Kajetan; Jurczak, Janusz
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	5058 - 5064
a	17.907 ± 0.003 Å
b	9.0483 ± 0.0014 Å
c	25.336 ± 0.005 Å
α	90°
β	109.74 ± 0.02°
γ	90°
Cell volume	3863.9 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.2292
Residual factor for significantly intense reflections	0.1375
Weighted residual factors for significantly intense reflections	0.3305
Weighted residual factors for all reflections included in the refinement	0.4233
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
250113 (current)	2020-04-04	cif/ Updating files of 4038063 Original log message: Adding full bibliography for 4038063.cif.	4038063.cif
249376	2020-03-14	cif/ Adding structures of 4038063 via cif-deposit CGI script.	4038063.cif