Crystallography Open Database

Information card for entry 1570393

Preview

Coordinates	1570393.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(dibromomethyl)(triphenyl)phosphanium bromide acetonitrile solvate
Formula	C21 H19 Br3 N P
Calculated formula	C21 H19 Br3 N P
Title of publication	Supramolecular "baking powder": a hexameric halogen-bonded phosphonium salt cage encapsulates and functionalises small-molecule carbonyl compounds.
Authors of publication	Marrett, Joseph M.; Titi, Hatem M.; Teoh, Yong; Friščić, Tomislav
Journal of publication	Chemical science
Year of publication	2023
Journal volume	15
Journal issue	1
Pages of publication	298 - 306
a	33.1499 ± 0.0005 Å
b	33.1499 ± 0.0005 Å
c	11.1629 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	10623.6 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
289397 (current)	2024-02-04	cif/ Updating files of 1570391, 1570392, 1570393, 1570394, 1570395, 1570396, 1570397, 1570398, 1570399, 1570400, 1570401, 1570402, 1570403, 1570404, 1570405, 1570406, 1570407, 1570408 Original log message: Adding full bibliography for 1570391--1570408.cif.	1570393.cif
287846	2023-11-29	cif/ Adding structures of 1570391, 1570392, 1570393, 1570394, 1570395, 1570396, 1570397, 1570398, 1570399, 1570400, 1570401, 1570402, 1570403, 1570404, 1570405, 1570406, 1570407, 1570408 via cif-deposit CGI script.	1570393.cif