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Synthesis, crystal structure and spectroscopic properties of a novel carbacylamidophosphate: N-(3-nitrobenzoyl)-N',N''-bis(tert-butyl)phosphoric triamide
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SYSNO ASEP 0336343 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Synthesis, crystal structure and spectroscopic properties of a novel carbacylamidophosphate: N-(3-nitrobenzoyl)-N',N''-bis(tert-butyl)phosphoric triamide Title Syntéza, krystalová struktúra a spektroskopické vlastnisti nového carbacylamidofosfátu: N-(3-nitrobenzoyl)-N',N''-bis(tert-butyl)phosphoric triamide Author(s) Gholivand, K. (IR)
Mostaanzadeh, H. (IR)
Kovaľ, Tomáš (FZU-D)
Dušek, Michal (FZU-D) RID, ORCID, SAI
Erben, M.F. (AR)
Della Védova, C.O. (AR)Source Title Acta Crystallographica Section B-Structural Science - ISSN 0108-7681
Roč. 65, Part 4 (2009), 502-508Number of pages 7 s. Language eng - English Country DK - Denmark Keywords phosphoric triamide ; hydrogen bonding ; disorder Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GA202/06/0757 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z10100521 - FZU-D (2005-2011) UT WOS 000268019100012 DOI 10.1107/S0108768109020023 Annotation The new compound N-(3-nitrobenzoyl)-N',N''-bis(tert-butyl)phosphoric triamide was synthesized by reacting 3-nitrobenzoyl phosphoramidic dichloride and tert-butyl amine, and characterized by multinuclear (1H, 13C and 31P) NMR and FTIR spectroscopy techniques. Structural and conformational properties were analyzed using single-crystal X-ray diffraction, vibrational spectra and theoretical calculations. The crystal structure contains three symmetry-independent disordered molecules, connected via intermolecular N-HO=P and N-HO=C hydrogen bonds to form a centrosymmetric hexameric chain extended along the [2,1,] direction. The disorder is mainly caused by rotation of the tert-butyl groups around the C-N bonds. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2010
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