title: Monomolecular sheets of propeller-shaped triethyl 4,4',4''-[benzene-1,3,5-triyltris(ethyne-2,1-diyl)]tribenzoate deuterochloroform monosolvate.
abstract: The title compound, C39H30O6·CDCl3, has a chemical threefold axis and an approximately planar structure, with an ethoxycarbonyl substituent on each of the terminal benzenes oriented in the same direction, thus forming a propeller-shaped molecule. This molecule is of particular interest in the field of metal-organic frameworks (MOFs), where its hydrolyzed analogue forms MOF structures with high surface areas. The benzene ring which occupies the centre of the molecule forms π-π interactions to the equivalent benzene ring at a perpendicular distance of 3.32 (1) Å. Centrosymmetric dimers formed in this way are interconnected by intermolecular C-H···π interactions with a rather short H···CgA distance of 2.51 Å (CgA is the centroid of the central benzene ring). The molecules are arranged in regular parallel sheets. Within a sheet, molecules are interconnected via C-H···O interactions where all carbonyl O atoms participate in weak hydrogen bonds as hydrogen-bond acceptors. Neighbouring sheets are connected through the above-mentioned π-π and C-H···π interactions.
authors.affiliation: Faculty of Pharmacy, European University, Trg mladenaca 5, 21000 Novi Sad, Serbia.
authors.forename: Nikola Ž
authors.initials: NŽ
authors.lastname: Knežević
authors.affiliation: Vinča Institute of Nuclear Sciences, Laboratory of Theoretical Physics and Condensed Matter Physics, University of Belgrade, PO Box 522, 11001 Belgrade, Serbia.
authors.forename: Sladjana B
authors.initials: SB
authors.lastname: Novaković
authors.affiliation: Vinča Institute of Nuclear Sciences, Laboratory of Theoretical Physics and Condensed Matter Physics, University of Belgrade, PO Box 522, 11001 Belgrade, Serbia.
authors.forename: Goran A
authors.initials: GA
authors.lastname: Bogdanović
mesh_terms: D001554:Benzene / Q000737:chemistry*; D001565:Benzoates / Q000737:chemistry*; D002725:Chloroform / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D015394:Molecular Structure; D012997:Solvents / Q000737:chemistry
chemical_list: D001565:Benzoates; D012997:Solvents; C000596209:triethyl 4,4',4'-(benzene-1,3,5-triyltris(ethyne-2,1-diyl))tribenzoate; D002725:Chloroform; D001554:Benzene
keywords: MOFs; benzenetriyl triester; crystal structure; metal–organic frameworks; monomolecular sheets; propeller-shaped molecule