Crystallography Open Database

Information card for entry 2023115

2023114 << 2023115 >> 2023116

Preview

Coordinates	2023115.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5,17-Dibromo-26,28-dipropoxy-25,27-dipropynyloxycalix[4]arene
Formula	C40 H38 Br2 O4
Calculated formula	C40 H38 Br2 O4
Title of publication	Synthesis and crystal structures of 5,17-dibromo-26,28-dihydroxy-25,27-dipropynyloxycalix[4]arene, 5,17-dibromo-26,28-dipropoxy-25,27-dipropynyloxycalix[4]arene and 25,27-bis(2-azidoethoxy)-5,17-dibromo-26,28-dihydroxycalix[4]arene
Authors of publication	Gorbunov, Alexander; Bezzubov, Stanislav; Malakhova, Maria; Kovalev, Vladimir; Vatsouro, Ivan
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	6
a	18.1223 ± 0.0007 Å
b	9.984 ± 0.0004 Å
c	18.2863 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3308.6 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
291490 (current)	2024-05-04	cif/ Adding structures of 2023114, 2023115, 2023116 via cif-deposit CGI script.	2023115.cif