Crystallography Open Database

Information card for entry 4125526

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Structure parameters

Formula	C26 H20 B2 Cl2 N4 O4
Calculated formula	C26 H20 B2 Cl2 N4 O4
SMILES	c1(ccc(cc1)Cl)B(O)O.c12ccccc2nc2c(n1)nc1c(cccc1)n2.B(c1ccc(cc1)Cl)(O)O
Title of publication	Versatile Self-Adapting Boronic Acids for H-Bond Recognition: From Discrete to Polymeric Supramolecules.
Authors of publication	Georgiou, Irene; Kervyn, Simon; Rossignon, Alexandre; De Leo, Federica; Wouters, Johan; Bruylants, Gilles; Bonifazi, Davide
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	7
Pages of publication	2710 - 2727
a	6.757 ± 0.0003 Å
b	9.7827 ± 0.0004 Å
c	10.5456 ± 0.0005 Å
α	112.762 ± 0.004°
β	94.006 ± 0.004°
γ	96.904 ± 0.004°
Cell volume	632.96 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	0.85
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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