Crystallography Open Database

Information card for entry 1572328

Preview

Coordinates	1572328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H100 Br4 N8 O10
Calculated formula	C76 H100 Br4 N8 O10
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	16.345 ± 0.0007 Å
b	17.4893 ± 0.0006 Å
c	26.7421 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	7644.6 ± 0.5 Å³
Cell temperature	100.01 ± 0.11 K
Ambient diffraction temperature	100.01 ± 0.11 K
Number of distinct elements	5
Space group number	24
Hermann-Mauguin space group symbol	I 21 21 21
Hall space group symbol	I 2b 2c
Residual factor for all reflections	0.1112
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1911
Weighted residual factors for all reflections included in the refinement	0.209
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1572328.cif
294099	2024-08-14	cif/ Adding structures of 1572326, 1572327, 1572328, 1572329, 1572330, 1572331, 1572332, 1572333, 1572334, 1572335 via cif-deposit CGI script.	1572328.cif