Crystallography Open Database

Information card for entry 2023114

2023113 << 2023114 >> 2023115

Preview

Coordinates	2023114.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5,17-Dibromo-26,28-dihydroxy-25,27-dipropynyloxycalix[4]arene
Formula	C34 H26 Br2 O4
Calculated formula	C34 H26 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	10.1542 ± 0.0003 Å
b	11.9156 ± 0.0003 Å
c	11.9964 ± 0.0004 Å
α	75.221 ± 0.001°
β	88.341 ± 0.001°
γ	81.751 ± 0.001°
Cell volume	1388.9 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0535
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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

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