Crystallography Open Database

Information card for entry 1540453

Preview

Coordinates	1540453.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Adduct of N-methylimidazole and 4-(benzo[d][1,3,2]dioxaborol-2-yl)benzonitrile
Formula	C17 H14 B N3 O2
Calculated formula	C17 H14 B N3 O2
SMILES	O1[B](Oc2c1cccc2)([n]1ccn(c1)C)c1ccc(cc1)C#N
Title of publication	Supramolecular gels based on boronate esters and imidazolyl donors.
Authors of publication	Luisier, N.; Scopelliti, R.; Severin, K.
Journal of publication	Soft matter
Year of publication	2016
Journal volume	12
Journal issue	2
Pages of publication	588 - 593
a	19.788 ± 0.0017 Å
b	6.095 ± 0.0006 Å
c	12.5928 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1518.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
176210 (current)	2016-02-05	cif/ Updating files of 1540448, 1540449, 1540450, 1540451, 1540452, 1540453 Original log message: Adding full bibliography for 1540448--1540453.cif.	1540453.cif
169801	2015-10-28	cif/ Adding structures of 1540453 via cif-deposit CGI script.	1540453.cif