Crystallography Open Database

Information card for entry 1572331

Preview

Coordinates	1572331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H52.65 Br3 N6
Calculated formula	C49 H52.65 Br3 N6
Title of publication	Dynamic and solid-state behaviour of bromoisotrianglimine.
Authors of publication	Scholes, Abbie M.; Kershaw Cook, Laurence J.; Szczypiński, Filip T; Luzyanin, Konstantin V.; Egleston, Benjamin D.; Greenaway, Rebecca L.; Slater, Anna G.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	35
Pages of publication	14254 - 14263
a	11.0041 ± 0.0002 Å
b	14.3125 ± 0.0002 Å
c	15.5247 ± 0.0003 Å
α	90°
β	109.692 ± 0.002°
γ	90°
Cell volume	2302.09 ± 0.07 Å³
Cell temperature	100.01 ± 0.11 K
Ambient diffraction temperature	100.01 ± 0.11 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0634
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
295194 (current)	2024-10-06	cif/ Updating files of 1572326, 1572327, 1572328, 1572329, 1572330, 1572331, 1572332, 1572333, 1572334, 1572335 Original log message: Adding full bibliography for 1572326--1572335.cif.	1572331.cif
294099	2024-08-14	cif/ Adding structures of 1572326, 1572327, 1572328, 1572329, 1572330, 1572331, 1572332, 1572333, 1572334, 1572335 via cif-deposit CGI script.	1572331.cif