Crystallography Open Database

Information card for entry 1504149

Preview

Coordinates	1504149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 N5 O4 Se
Calculated formula	C14 H21 N5 O4 Se
SMILES	[se]1nc2nc([nH]c(=O)c2n1)NC(=O)C(C)(C)C.O=C(O)C(C)(C)C
Title of publication	Recognition of carboxylate anions and carboxylic acids by selenium-based new chromogenic fluorescent sensor: a remarkable fluorescence enhancement of hindered carboxylates.
Authors of publication	Goswami, Shyamaprosad; Hazra, Anita; Chakrabarty, Rinku; Fun, Hoong-Kun
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	19
Pages of publication	4350 - 4353
a	6.2068 ± 0.0001 Å
b	10.0735 ± 0.0002 Å
c	14.6424 ± 0.0002 Å
α	105.53 ± 0.001°
β	94.385 ± 0.001°
γ	97.243 ± 0.001°
Cell volume	869.2 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	1504149.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504149.cif
39413	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504149 via cif-deposit CGI script.	1504149.cif