Crystallography Open Database

Information card for entry 4508417

Preview

Coordinates	4508417.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,3,5-Tris(4-carboxyphenyl)mesitylene
Chemical name	1,3,5-Tris(4-carboxyphenyl)mesitylene-{ammonium-18-crown-6}-2dimethoxyethane-2water
Formula	C48 H75 N O19
Calculated formula	C48 H61 N O18.98
Title of publication	Self-Assembly of Rigid Three-Connecting Mesitylenetribenzoic Acid: Multifarious Supramolecular Synthons and Solvent-Induced Supramolecular Isomerism
Authors of publication	Bajpai, Alankriti; Venugopalan, Paloth; Moorthy, Jarugu Narasimha
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	11
Pages of publication	4721
a	12.413 ± 0.004 Å
b	14.033 ± 0.005 Å
c	17.701 ± 0.006 Å
α	107.579 ± 0.006°
β	109.44 ± 0.006°
γ	96.641 ± 0.007°
Cell volume	2690.5 ± 1.6 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	0.1771
Residual factor for significantly intense reflections	0.1317
Weighted residual factors for significantly intense reflections	0.3449
Weighted residual factors for all reflections included in the refinement	0.3711
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179620 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/84.	4508417.cif
91451	2013-12-13	cif/ Adding structures of 4508417 via cif-deposit CGI script.	4508417.cif