Crystallography Open Database

Information card for entry 1508251

Preview

Coordinates	1508251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H41 B F2 N3 O4
Calculated formula	C41 H41 B F2 N3 O4
Title of publication	Highly Photostable Near-Infrared Fluorescent pH Indicators and Sensors Based on BF(2)-Chelated Tetraarylazadipyrromethene Dyes.
Authors of publication	Jokic, Tijana; Borisov, Sergey M.; Saf, Robert; Nielsen, Daniel A.; Kühl, Michael; Klimant, Ingo
Journal of publication	Analytical chemistry
Year of publication	2012
Journal volume	84
Journal issue	15
Pages of publication	6723 - 6730
a	13.9037 ± 0.0019 Å
b	14.469 ± 0.002 Å
c	17.351 ± 0.003 Å
α	90°
β	99.652 ± 0.004°
γ	90°
Cell volume	3441.1 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0726
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508251.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508251.cif
66153	2012-09-09	cif/ Adding structures of 1508251 via cif-deposit CGI script.	1508251.cif