Crystallography Open Database

Information card for entry 8104818

Preview

Coordinates	8104818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Br2 N2 O2
Calculated formula	C17 H16 Br2 N2 O2
SMILES	Brc1cc(O)c(cc1)/C=N/CC(/N=C/c1ccc(Br)cc1O)C
Title of publication	Crystal structure of N,N′-bis(4-bromosalicylidene) ethylene-1,2-diaminopropan, C34H32Br4N4O4
Authors of publication	Li, Tianyu; Xu, Xindi; Wang, Man; Wang, Xia; Wu, Qiong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	319 - 321
a	16.3126 ± 0.0005 Å
b	6.9654 ± 0.0002 Å
c	29.3 ± 0.001 Å
α	90°
β	92.726 ± 0.001°
γ	90°
Cell volume	3325.41 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8104818.cif
273866	2022-03-21	cif/ Adding structures of 8104818 via cif-deposit CGI script.	8104818.cif