Crystallography Open Database

Information card for entry 1576536

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Coordinates	1576536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C124.99 H122.96 B4 Cl33 O44
Calculated formula	C113.812 H111.436 B4 O44
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	9.626 ± 0.0019 Å
b	18.312 ± 0.004 Å
c	22.349 ± 0.005 Å
α	89.57 ± 0.03°
β	88.27 ± 0.03°
γ	78.5 ± 0.03°
Cell volume	3858.6 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1157
Residual factor for significantly intense reflections	0.0948
Weighted residual factors for significantly intense reflections	0.2929
Weighted residual factors for all reflections included in the refinement	0.312
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.710749 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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