Crystallography Open Database

Information card for entry 4107381

Preview

Coordinates	4107381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 B F5 N2 O4
Calculated formula	C28 H18 B F5 N2 O4
SMILES	F[B]1(F)n2c3cc(oc3cc2C(=c2[n]1c1c(oc(c1)c1ccc(OC)cc1)c2)C(F)(F)F)c1ccc(OC)cc1
Title of publication	Bright, Color-Tunable Fluorescent Dyes in the Visible-Near-Infrared Region
Authors of publication	Keitaro Umezawa; Yuki Nakamura; Hiroshi Makino; Daniel Citterio; Koji Suzuki
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	1550 - 1551
a	9.644 ± 0.003 Å
b	13.419 ± 0.004 Å
c	9.634 ± 0.004 Å
α	92 ± 0.03°
β	106.85 ± 0.03°
γ	92.01 ± 0.02°
Cell volume	1191.2 ± 0.7 Å³
Cell temperature	298.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.436
Goodness-of-fit parameter for all reflections included in the refinement	1.44
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4107381.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107381.cif
55046	2012-05-02	cif/ Adding structures of 4107381 via cif-deposit CGI script.	4107381.cif