Crystallography Open Database

Information card for entry 1504981

Preview

Coordinates	1504981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 F6 N3 O2 P
Calculated formula	C26 H18 F6 N3 O2 P
SMILES	O=C1c2ccccc2C2c3c1cccc3NC(=O)C=2n1c[n+](cc1)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Chromofluorescent probes for selective detection of fluoride and acetate ions.
Authors of publication	Kumar, Subodh; Luxami, Vijay; Kumar, Ashwani
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	24
Pages of publication	5549 - 5552
a	16.369 ± 0.007 Å
b	15.516 ± 0.003 Å
c	9.214 ± 0.003 Å
α	90°
β	98.51 ± 0.04°
γ	90°
Cell volume	2314.4 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.2326
Residual factor for significantly intense reflections	0.1214
Weighted residual factors for significantly intense reflections	0.2531
Weighted residual factors for all reflections included in the refinement	0.3092
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1504981.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504981.cif
42519	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504981 via cif-deposit CGI script.	1504981.cif