Crystallography Open Database

Information card for entry 4125524

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Structure parameters

Formula	C15 H15 B N2 O2 S
Calculated formula	C15 H15 B N2 O2 S
SMILES	c1(ccc(cc1)SC)B(O)O.c12c(cccn2)cccn1
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	24.7752 ± 0.0015 Å
b	13.4269 ± 0.0008 Å
c	27.4783 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	9140.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.173
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.1521
Weighted residual factors for all reflections included in the refinement	0.1913
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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