Crystallography Open Database

Information card for entry 1576537

Preview

Coordinates	1576537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H42 B2 O12
Calculated formula	C41 H42 B2 O12
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	11.912 ± 0.002 Å
b	22.398 ± 0.004 Å
c	26.849 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7163 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1539
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.710917 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/1576537.html