Crystallography Open Database

Information card for entry 1549316

Preview

Coordinates	1549316.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,9-bis((trimethylsilyl)ethynyl)-2,5,8,10,13,16,17,20,23-nonaoxabicyclo[7.7.7]tricosane sodium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
Formula	C65 H75 B F24 Na O9 Si2
Calculated formula	C65 H75 B F24 Na O9 Si2
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	13.9002 ± 0.0003 Å
b	14.0497 ± 0.0003 Å
c	21.1609 ± 0.0005 Å
α	101.417 ± 0.0019°
β	103.6 ± 0.002°
γ	101.486 ± 0.002°
Cell volume	3804.07 ± 0.16 Å³
Cell temperature	150 ± 0.14 K
Ambient diffraction temperature	150 ± 0.14 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1137
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1618
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1549316.cif
207496	2018-04-27	cif/ Adding structures of 1549313, 1549314, 1549315, 1549316, 1549317, 1549318, 1549319, 1549320 via cif-deposit CGI script.	1549316.cif