Please use this identifier to cite or link to this item:
Title: 1,5-Bis(2,5-dimethyl-1H-pyrrol-1-yl)naphthalene
Authors: Santos, Ana C
Silva, M. 
Monsanto, P. V. 
Beja, A. Matos 
Sobral, Abílio J. F. N. 
Keywords: single-crystal X-ray study; T = 293 K; mean (C–C) = 0.002 A°; R factor = 0.044; wR factor = 0.160; data-to-parameter ratio = 21.8
Issue Date: 3-Oct-2009
Publisher: International Union of Crystallography
Serial title, monograph or event: Acta Crystallographica Section E: Structure Reports Online
Volume: 65
Issue: Pt 11
Abstract: In the title compound, C(22)H(22)N(2), the asymmetric unit contains one half-mol-ecule. A crystallographic inversion centre is located at the mid-point of the bond common to both rings, in the central naphthalene unit. Quantum-mechanical ab initio calculations on the isolated mol-ecule showed that the minimum energy configuration occurs when the naphthalene ring system and the pyrrolyl groups deviate only slightly from perpendicularity. In the crystal, due to the effects of crystal packing, the mol-ecule deviates by approximately 4° from the a priori expected ideal value of 90° [C-C-N-C torsion angle = 86.11 (15)°].
ISSN: 1600-5368
DOI: 10.1107/S1600536809038999
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
FCTUC Física - Artigos em Revistas Internacionais

Show full item record

Page view(s)

checked on Nov 28, 2023


checked on Nov 28, 2023

Google ScholarTM




This item is licensed under a Creative Commons License Creative Commons