Crystallography Open Database

Information card for entry 4125820

Preview

Coordinates	4125820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 B Cl N2 O2
Calculated formula	C14 H12 B Cl N2 O2
SMILES	B(c1ccc(cc1)Cl)(O)O.c12c(nccc2)nccc1
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	12.676 ± 0.002 Å
b	11.7614 ± 0.0019 Å
c	9.4574 ± 0.0014 Å
α	90°
β	97.256 ± 0.015°
γ	90°
Cell volume	1398.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193175 (current)	2017-03-04	cif/ Adding structures of 4125820 via cif-deposit CGI script.	4125820.cif