Crystallography Open Database

Information card for entry 4028207

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Structure parameters

Formula	C19 H13 B F N3 O2
Calculated formula	C19 H13 B F N3 O2
SMILES	[B]12(F)OC(=Nc3[n]2c(N=C(O1)c1ccccc1)ccc3)c1ccccc1
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	11.5254 ± 0.0003 Å
b	11.2153 ± 0.0003 Å
c	12.6004 ± 0.0004 Å
α	90°
β	101.352 ± 0.001°
γ	90°
Cell volume	1596.87 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0706
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028207.cif
178461	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.	4028207.cif
94392	2014-01-23	cif/ Adding structures of 4028207 via cif-deposit CGI script.	4028207.cif