Crystallography Open Database

Information card for entry 1504164

Preview

Coordinates	1504164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H40 N4 O5.5
Calculated formula	C45 H40 N4 O5.5
SMILES	c12cc(ccc1C1(c3ccc(cc3O2)N(CC)CC)c2ccccc2C(=O)N1/N=C/c1cc2ccc3c4c2c(c1O)ccc4ccc3)N(CC)CC.O.O.O
Title of publication	Cu2±selective ratiometric and "off-on" sensor based on the rhodamine derivative bearing pyrene group.
Authors of publication	Zhou, Ying; Wang, Fang; Kim, Youngmee; Kim, Sung-Jin; Yoon, Juyoung
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	19
Pages of publication	4442 - 4445
a	13.2356 ± 0.0014 Å
b	12.1782 ± 0.0014 Å
c	26.593 ± 0.003 Å
α	90°
β	102.202 ± 0.002°
γ	90°
Cell volume	4189.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.2465
Residual factor for significantly intense reflections	0.082
Weighted residual factors for significantly intense reflections	0.1958
Weighted residual factors for all reflections included in the refinement	0.222
Goodness-of-fit parameter for all reflections included in the refinement	0.836
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
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.	1504164.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504164.cif
39424	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504164 via cif-deposit CGI script.	1504164.cif