Crystallography Open Database

Information card for entry 1506546

Preview

Coordinates	1506546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H71 N9 O13
Calculated formula	C66 H71 N9 O13
SMILES	N12CCN(c3c(N(=O)=O)cc(cc3)N(=O)=O)Cc3c(OCCN(CCOc4c(CN(Cc5c6ccccc6cc6c5cccc6)CC1)cccc4)CCOc1c(CN(c4c(N(=O)=O)cc(cc4)N(=O)=O)CC2)cccc1)cccc3.OC(C)C.CC(C)O
Title of publication	Attachment of electron-withdrawing 2,4-dinitrobenzene groups to a cryptand-based receptor for Cu(II)/H+ specific exciplex and monomer emissions.
Authors of publication	Bag, Bamaprasad; Bharadwaj, Parimal K.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	8
Pages of publication	1573 - 1576
a	10.446 ± 0.005 Å
b	15.755 ± 0.005 Å
c	19.741 ± 0.005 Å
α	101.976 ± 0.005°
β	91.797 ± 0.005°
γ	98.325 ± 0.005°
Cell volume	3138 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.187
Weighted residual factors for all reflections included in the refinement	0.2032
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71069 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.	1506546.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506546.cif
50393	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506546, 1506547, 1506548, 1506549 via cif-deposit CGI script.	1506546.cif