Crystallography Open Database

Information card for entry 4028209

Preview

Coordinates	4028209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 B N5
Calculated formula	C27 H24 B N5
SMILES	[B]12(NC(=Nc3[n]1c(ccc3)N=C(N2)c1ccc(cc1)C)c1ccc(cc1)C)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	9.698 ± 0.009 Å
b	21.38 ± 0.04 Å
c	10.808 ± 0.014 Å
α	90°
β	104.7 ± 0.04°
γ	90°
Cell volume	2168 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1525
Goodness-of-fit parameter for all reflections included in the refinement	1.206
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4028209.cif
94394	2014-01-23	cif/ Adding structures of 4028209 via cif-deposit CGI script.	4028209.cif