forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials.

See also Forthcoming articles in all IUCr journals.

Accepted 27 April 2021

Structural reasons for the formation of multicom­ponent products and the influence of high pressure

High pressure influences the formation of the products during the photochemical reaction in crystals of (S)-(−)-1-phenyl­ethan­aminium 4-(2,4,6-tri­iso­propyl­benzoyl)­benzoate. The reason for this behaviour is the changing geometry of the molecules and their surroundings along with the change in pressure.

Accepted 27 April 2021

Thermal expansion and phase transformation in the rare earth di-titanate (R2Ti2O7) system


Accepted 24 April 2021

The classification of 1D `perovskites'

The field of 1D perovskites is a growing area and has a wide variety of connectivity of octahedra. A new notation is proposed to bring more concise definition to 1D perovskites.

Accepted 14 April 2021

High-pressure and environment effects in seleno­urea and its labile crystal field around molecules

Seleno­urea phase α is stable between 93 and 473 K, but under high-pressure up to 1.0 GPa it reveals three new forms.

Accepted 1 April 2021

Structural insight from intermolecular interaction[s] and energy framework analysis of 2-substituted 6,7,8,9-tetra­hydro-11H-pyrido[2,1-b]quinazolin-11-ones

The crystal structures of three 2-substituted 6,7,8,9-tetra­hydro-11H-pyrido[2,1-b]quinazolin-11-ones (mackinazolinone derivatives) are characterized using X-ray diffraction. Packing analysis and energy framework calculations contribute to the understanding of packing in the crystal and enable the the nature of the underlying inter-molecular interactions to be delineated, while additional insight into the isolated compounds is gained from quantum chemical calculations to estimate the effect of the different substituents on the chemical reactivity of mackinazolinone.

Accepted 29 March 2021

Hydrogen-bond directionality and symmetry in [C(O)NH](N)2P(O)-based structures: a comparison between X-ray crystallography data and neutron-normalized values, and evaluation of reliability

The N—H⋯O, H⋯O=P and H⋯O=C angles (X-ray data/neutron normalized) have been studied in nine new [C(O)NH](N)2P(O)-based structures and 204 analogous structures retrieved from the Cambridge Structural Database. Some topics related to geometry and symmetry are addressed.

Accepted 12 March 2021

Modelling the structural variation of quartz and germanium dioxide with temperature by means of transformed crystallographic data

A pseudocubic parameterization of the O4 tetrahedra of quartz and its structural analogue GeO2 at variable temperatures allows direct calculation of tetrahedral tilt angle, the microscopic order parameter of the α↔β phase transition. The crystal structures at interpolated or extrapolated temperatures can also be predicted.


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