Crystallography Open Database

Information card for entry 1549319

Preview

Coordinates	1549319.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1,9-bis(chloromethyl)-2,5,8,10,13,16,17,20,23-nonaoxabicyclo[7.7.7]tricosane)-sodium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
Formula	C50 H41.87 B Cl8 F24 Na O9
Calculated formula	C49.9999 H41.8749 B Cl8.0027 F24 Na O9
Title of publication	Self-assembled orthoester cryptands: orthoester scope, post-functionalization, kinetic locking and tunable degradation kinetics.
Authors of publication	Löw, Henrik; Mena-Osteritz, Elena; von Delius, Max
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	21
Pages of publication	4785 - 4793
a	13.0127 ± 0.0004 Å
b	19.6275 ± 0.0007 Å
c	25.4722 ± 0.0008 Å
α	90°
β	96.246 ± 0.003°
γ	90°
Cell volume	6467.2 ± 0.4 Å³
Cell temperature	150 ± 0.14 K
Ambient diffraction temperature	150 ± 0.14 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0975
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228832 (current)	2019-11-17	cif/ Updating files of 1549313, 1549314, 1549315, 1549316, 1549317, 1549318, 1549319, 1549320 Original log message: Adding full bibliography for 1549313--1549320.cif.	1549319.cif
207496	2018-04-27	cif/ Adding structures of 1549313, 1549314, 1549315, 1549316, 1549317, 1549318, 1549319, 1549320 via cif-deposit CGI script.	1549319.cif