Crystallography Open Database

Information card for entry 1546431

Preview

Coordinates	1546431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H48 O16
Calculated formula	C40 H48 O16
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)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	20.1484 ± 0.0007 Å
b	23.5395 ± 0.0007 Å
c	16.3621 ± 0.0005 Å
α	90°
β	113.8 ± 0.002°
γ	90°
Cell volume	7100.3 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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