Crystallography Open Database

Information card for entry 4026983

Preview

Coordinates	4026983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H78 Br6 Cl1.98 N10 O18
Calculated formula	C92 H78 Br6 Cl1.98 N10 O18
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	15.3378 ± 0.0005 Å
b	15.3378 ± 0.0005 Å
c	11.3656 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	2315.52 ± 0.12 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	4026983.cif
81048	2013-04-13	cif/ Adding structures of 4026983 via cif-deposit CGI script.	4026983.cif