Crystallography Open Database

Information card for entry 4125822

Preview

Coordinates	4125822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H34 B2 N4 O4
Calculated formula	C32 H34 B2 N4 O4
SMILES	B(c1c(cc(cc1C)C)C)(O)O.n1c2nc3ccccc3nc2nc2ccccc12.B(c1c(cc(cc1C)C)C)(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	7.9753 ± 0.0009 Å
b	10.291 ± 0.002 Å
c	10.73 ± 0.003 Å
α	109.53 ± 0.02°
β	105.321 ± 0.017°
γ	104.113 ± 0.013°
Cell volume	745.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0604
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
193177 (current)	2017-03-04	cif/ Adding structures of 4125822 via cif-deposit CGI script.	4125822.cif