Crystallography Open Database

Information card for entry 1576533

Preview

Coordinates	1576533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C181.62 H165.62 B6 Cl22.88 N6 O66
Calculated formula	C174 H158 B6 N6 O66
Title of publication	A New Class of Customisable Stable Boronic Ester Assembly
Authors of publication	Coomber, Daniel; Rusli, Olivia; Sharma, Hemant; Lee, Peter; Evans, Jack D.; Rijs, Nicole Joy; Hua, Carol; Pfeffer, Frederick Matthew
Journal of publication	Chemical Science
Year of publication	2026
a	70.124 ± 0.014 Å
b	18.521 ± 0.004 Å
c	43.849 ± 0.009 Å
α	90°
β	119.4 ± 0.03°
γ	90°
Cell volume	49615 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2286
Residual factor for significantly intense reflections	0.1758
Weighted residual factors for significantly intense reflections	0.4594
Weighted residual factors for all reflections included in the refinement	0.5001
Goodness-of-fit parameter for all reflections included in the refinement	1.485
Diffraction radiation wavelength	0.710749 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1576533.html