Crystallography Open Database

Information card for entry 7063299

Preview

Coordinates	7063299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59.12 H67.12 Br8 N19.12 O16 S0.88
Calculated formula	C59.117 H67.117 Br8 N19.117 O16 S0.883
Title of publication	Unexpected 20-membered macrocycles obtained by the condensation of α,α-dihalo-β-oxoaldehydes with diaminofurazan
Authors of publication	Guseinov, Firudin I.; Ovsyannikov, Viacheslav O.; Shuvalova, Elena V.; Kustov, Leonid M.; Kobrakov, Konstantin I.; Samigullina, Aida I.; Mahmudov, Kamran T.
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	29
Pages of publication	12869 - 12872
a	13.8694 ± 0.0004 Å
b	29.3492 ± 0.0006 Å
c	19.4086 ± 0.0005 Å
α	90°
β	109.326 ± 0.003°
γ	90°
Cell volume	7455.2 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
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	0.1258
Residual factor for significantly intense reflections	0.1193
Weighted residual factors for significantly intense reflections	0.243
Weighted residual factors for all reflections included in the refinement	0.2458
Goodness-of-fit parameter for all reflections included in the refinement	1.15
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
293884 (current)	2024-08-05	cif/ Updating files of 7063299, 7063300, 7063301 Original log message: Adding full bibliography for 7063299--7063301.cif.	7063299.cif
292676	2024-07-02	cif/ Adding structures of 7063299, 7063300, 7063301 via cif-deposit CGI script.	7063299.cif