Crystallography Open Database

Information card for entry 4028210

Preview

Coordinates	4028210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 B N5 O
Calculated formula	C25 H34 B N5 O
SMILES	[n]12c3N=C(N[B]2(NC(=Nc1ccc3)C1CCCCC1)c1ccccc1)C1CCCCC1.O
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	21.589 ± 0.003 Å
b	21.589 ± 0.003 Å
c	26.933 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	10871 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	4028210.cif
94395	2014-01-23	cif/ Adding structures of 4028210 via cif-deposit CGI script.	4028210.cif