Crystallography Open Database

Information card for entry 4028208

Preview

Coordinates	4028208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 B F N3 O4
Calculated formula	C21 H17 B F N3 O4
SMILES	[B]12(F)OC(=Nc3[n]1c(ccc3)N=C(O2)c1ccc(cc1)OC)c1ccc(cc1)OC
Title of publication	Fluorescent Modular Boron Systems Based on NNN- and ONO-Tridentate Ligands: Self-Assembly and Cell Imaging
Authors of publication	Christoph Glotzbach; Ulrike Kauscher; Jens Voskuhl; N. Seda Kehr; Marc C. A. Stuart; Roland Fröhlich; Hans J. Galla; Bart Jan Ravoo; Kazuhiko Nagura; Shohei Saito; Shigehiro Yamaguchi; Ernst-Ulrich Würthwein
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	4410 - 4418
a	7.647 ± 0.006 Å
b	21.859 ± 0.015 Å
c	11.074 ± 0.01 Å
α	90°
β	94.778 ± 0.011°
γ	90°
Cell volume	1845 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.179
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178461 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/82.	4028208.cif
94393	2014-01-23	cif/ Adding structures of 4028208 via cif-deposit CGI script.	4028208.cif