Crystallography Open Database

Information card for entry 1549318

Preview

Coordinates	1549318.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1,9-diethynyl-2,5,8,10,13,16,17,20,23-nonaoxabicyclo[7.7.7]tricosane)-sodium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
Formula	C102 H78 B2 Cl6 F48 Na2 O18
Calculated formula	C102 H78 B2 Cl6 F48 Na2 O18
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	16.654 ± 0.008 Å
b	18.497 ± 0.008 Å
c	20.536 ± 0.009 Å
α	70.108 ± 0.016°
β	83.341 ± 0.017°
γ	89.951 ± 0.013°
Cell volume	5903 ± 5 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 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	0.0783
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1442
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1549318.cif
207496	2018-04-27	cif/ Adding structures of 1549313, 1549314, 1549315, 1549316, 1549317, 1549318, 1549319, 1549320 via cif-deposit CGI script.	1549318.cif