Crystallography Open Database

Information card for entry 7052878

Preview

Coordinates	7052878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H88 N6 O9
Calculated formula	C72 H88 N6 O9
SMILES	O(c1c2cc(cc1Cc1cc(cc(c1O)Cc1cc(cc(c1OCC(=O)Nc1cnc3ccccc3c1)Cc1cc(cc(c1O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)CC(=O)Nc1cnc2ccccc2c1.N(C)(C)C=O.N(C)(C)C=O.O
Title of publication	Cation-induced fluorescent excimer emission in calix[4]arene-chemosensors bearing quinoline as a fluorogenic unit: experimental, molecular modeling and crystallographic studies
Authors of publication	Patra, Subrata; Gunupuru, Ravi; Lo, Rabindranath; Suresh, E.; Ganguly, Bishwajit; Paul, Parimal
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	4
Pages of publication	988
a	33.741 ± 0.006 Å
b	17.823 ± 0.003 Å
c	21.667 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	13030 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1104
Residual factor for significantly intense reflections	0.0899
Weighted residual factors for significantly intense reflections	0.2024
Weighted residual factors for all reflections included in the refinement	0.215
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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
180082 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28.	7052878.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052878.cif
52203	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7052878, 7052879, 7052880, 7052881, 7052882 via cif-deposit CGI script.	7052878.cif