Crystallography Open Database

Information card for entry 1547113

Preview

Coordinates	1547113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H60 O20
Calculated formula	C50 H60 O20
SMILES	c12c(OC)c(OC)c(OC)c(c1O)Cc1c(OC)c(OC)c(OC)c(c1O)Cc1c(OC)c(OC)c(OC)c(c1O)Cc1c(OC)c(OC)c(OC)c(c1O)Cc1c(OC)c(OC)c(OC)c(c1O)C2
Title of publication	Calix[4, 5]tetrolarenes: A New Family of Macrocycles.
Authors of publication	Zafrani, Yossi; Cohen, Yoram
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	14
Pages of publication	3719 - 3722
a	11.9227 ± 0.0017 Å
b	12.587 ± 0.002 Å
c	17.743 ± 0.002 Å
α	104.756 ± 0.004°
β	102.056 ± 0.004°
γ	106.028 ± 0.004°
Cell volume	2360.5 ± 0.6 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1164
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1661
Weighted residual factors for all reflections included in the refinement	0.1942
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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