Crystallography Open Database

Information card for entry 1540452

Preview

Coordinates	1540452.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Adduct of N-methylimidazole and 5-methyl-2-phenylbenzo[d][1,3,2]dioxaborole
Formula	C24 H25 B N2 O2
Calculated formula	C24 H25 B N2 O2
SMILES	O1c2ccc(cc2O[B@]1([n]1ccn(c1)C)c1ccccc1)C.c1(ccccc1)C
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	6.0264 ± 0.0004 Å
b	14.0749 ± 0.0012 Å
c	12.3126 ± 0.001 Å
α	90°
β	94.934 ± 0.006°
γ	90°
Cell volume	1040.5 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540452.cif
176210	2016-02-05	cif/ Updating files of 1540448, 1540449, 1540450, 1540451, 1540452, 1540453 Original log message: Adding full bibliography for 1540448--1540453.cif.	1540452.cif
169800	2015-10-28	cif/ Adding structures of 1540452 via cif-deposit CGI script.	1540452.cif