Crystallography Open Database

Information card for entry 1512679

Preview

Coordinates	1512679.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Methyl 4-(3-(2-hydroxyphenyl)-5-(2-((4-(4,4,5,5-tetramethyl-1,3,2- dioxaborolan-2-yl)benzyl)oxy)phenyl)-1H-1,2,4-triazol-1-yl)benzoate
Formula	C35 H34 B N3 O6
Calculated formula	C35 H34 B N3 O6
SMILES	c1(nc(nn1c1ccc(cc1)C(=O)OC)c1ccccc1O)c1ccccc1OCc1ccc(cc1)B1OC(C)(C)C(O1)(C)C
Title of publication	A boronate prochelator built on a triazole framework for peroxide-triggered tridentate metal binding
Authors of publication	Filip Kielar; Qin Wang; Paul D. Boyle; Katherine J. Franz
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	393
Pages of publication	294 - 303
a	8.704 ± 0.003 Å
b	13.004 ± 0.005 Å
c	14.806 ± 0.004 Å
α	70.487 ± 0.011°
β	77.924 ± 0.008°
γ	85.695 ± 0.015°
Cell volume	1544.6 ± 0.9 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.1065
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512679.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512679.cif
90739	2013-11-18	cif/ Adding structures of 1512679 via cif-deposit CGI script.	1512679.cif