Crystallography Open Database

Information card for entry 1505504

Preview

Coordinates	1505504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49.9 H54.25 Cl1.65 N3 O6.45
Calculated formula	C49.896 H54.24 Cl1.656 N3 O6.448
SMILES	CC(=O)C.C(Cl)(Cl)Cl.OCC#Cc1cc(ccc1N/C=C1\C(=O)C(=C/Nc2ccc(cc2C#CCO)C(C)(C)C)/C(=O)C(=C/Nc2ccc(cc2C#CCO)C(C)(C)C)/C1=O)C(C)(C)C
Title of publication	Reactivity-based fluoride detection: evolving design principles for spring-loaded turn-on fluorescent probes.
Authors of publication	Jiang, Xuan; Vieweger, Mario C.; Bollinger, John C.; Dragnea, Bogdan; Lee, Dongwhan
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	18
Pages of publication	3579 - 3582
a	15.833 ± 0.005 Å
b	23.216 ± 0.007 Å
c	12.201 ± 0.004 Å
α	90°
β	94.278 ± 0.007°
γ	90°
Cell volume	4472 ± 2 Å³
Cell temperature	126 ± 2 K
Ambient diffraction temperature	126 ± 2 K
Number of distinct elements	5
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	0.1062
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505504.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505504.cif
45678	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505504 via cif-deposit CGI script.	1505504.cif