Crystallography Open Database

Information card for entry 4125814

Preview

Coordinates	4125814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 B2 Br0.8 Cl1.2 N4 O4
Calculated formula	C26 H20 B2 Br0.8 Cl1.2 N4 O4
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	6.797 ± 0.0003 Å
b	9.802 ± 0.0005 Å
c	10.6491 ± 0.0006 Å
α	113.714 ± 0.005°
β	93.663 ± 0.004°
γ	96.856 ± 0.004°
Cell volume	640.03 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
193169 (current)	2017-03-04	cif/ Adding structures of 4125814 via cif-deposit CGI script.	4125814.cif