Crystallography Open Database

Information card for entry 4026982

Preview

Coordinates	4026982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H39 Cl3 N5 O9
Calculated formula	C45 H39 Cl3 N5 O9
SMILES	C(COc1ccc(cc1)C(=O)Nc1ccc(cc1)Cl)N(CCOc1ccc(cc1)C(=O)Nc1ccc(cc1)Cl)CCOc1ccc(cc1)C(=O)Nc1ccc(cc1)Cl.N(=O)(=O)[O-]
Title of publication	Recognition, Encapsulation, and Selective Fluorescence Sensing of Nitrate Anion by Neutral C3-Symmetric Tripodal Podands Bearing Amide Functionality
Authors of publication	Ashutosh S. Singh; Shih-Sheng Sun
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1880 - 1890
a	15.421 ± 0.0009 Å
b	15.421 ± 0.0009 Å
c	11.4661 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	2361.4 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.1173
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
178448 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026982.cif
81047	2013-04-13	cif/ Adding structures of 4026982 via cif-deposit CGI script.	4026982.cif