Crystallography Open Database

Information card for entry 1506549

Preview

Coordinates	1506549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H80 Cl2 N10 O16
Calculated formula	C75 H78 Cl2 N10 O16
SMILES	Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O1CCN2CCOc3ccccc3C[NH+](CCN(CC[NH+](Cc3c1cccc3)Cc1c3ccccc3cc3ccccc13)CCN(Cc1c(OCC2)cccc1)c1c(N(=O)=O)cc(N(=O)=O)cc1)Cc1c2ccccc2cc2ccccc12.N#CC.N#CC.N#CC.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	20.937 ± 0.005 Å
b	13.542 ± 0.005 Å
c	24.926 ± 0.005 Å
α	90 ± 0.005°
β	92.507 ± 0.005°
γ	90 ± 0.005°
Cell volume	7060 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1125
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.165
Weighted residual factors for all reflections included in the refinement	0.1806
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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.	1506549.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506549.cif
50393	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506546, 1506547, 1506548, 1506549 via cif-deposit CGI script.	1506549.cif