Crystallography Open Database

Information card for entry 1572326

Preview

Coordinates	1572326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 Br2 N4
Calculated formula	C28 H30 Br2 N4
SMILES	c1(cc2cc(c1)/C=N/[C@@H]1[C@@H](/N=C/c3cc(cc(c3)/C=N/[C@H]3[C@H](/N=C/2)CCCC3)Br)CCCC1)Br
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	6.4446 ± 0.0002 Å
b	8.9992 ± 0.0006 Å
c	11.3593 ± 0.0004 Å
α	99.016 ± 0.004°
β	92.137 ± 0.003°
γ	109.139 ± 0.005°
Cell volume	611.91 ± 0.05 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1572326.cif
294099	2024-08-14	cif/ Adding structures of 1572326, 1572327, 1572328, 1572329, 1572330, 1572331, 1572332, 1572333, 1572334, 1572335 via cif-deposit CGI script.	1572326.cif