Crystallography Open Database

Information card for entry 4038083

Preview

Coordinates	4038083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H88.2 Cl3 F0.9 N8 O9.1
Calculated formula	C56 H88.2 Cl3 F0.9 N8 O9.1
Title of publication	Highly Selective Fluoride Recognition by a Small Tris-Urea Covalent Cage.
Authors of publication	Delecluse, Magalie; Colomban, Cédric; Chatelet, Bastien; Chevallier-Michaud, Sabine; Moraleda, Delphine; Dutasta, Jean-Pierre; Martinez, Alexandre
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	4706 - 4711
a	12.1056 ± 0.0003 Å
b	18.4895 ± 0.0005 Å
c	27.4703 ± 0.0007 Å
α	90°
β	96.269 ± 0.002°
γ	90°
Cell volume	6111.8 ± 0.3 Å³
Cell temperature	220 ± 0.1 K
Ambient diffraction temperature	220 ± 0.1 K
Number of distinct elements	6
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	0.1206
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.2549
Weighted residual factors for all reflections included in the refinement	0.287
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
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
250105 (current)	2020-04-04	cif/ Updating files of 4038083 Original log message: Adding full bibliography for 4038083.cif.	4038083.cif
249673	2020-03-25	cif/ Adding structures of 4038083 via cif-deposit CGI script.	4038083.cif