Crystallography Open Database

Information card for entry 4020722

4020721 << 4020722 >> 4020723

Preview

Coordinates	4020722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H86 Br2 O14
Calculated formula	C80 H86 Br2 O14
SMILES	c1(ccc(cc1)COc1c2cccc1Cc1cccc(Cc3c(OCC(=O)OC(C)(C)C)c(Cc4c(OCc5ccc(cc5)Br)c(ccc4)Cc4cccc(Cc5c(OCC(=O)OC(C)(C)C)c(C2)ccc5)c4OCC(=O)OC(C)(C)C)ccc3)c1OCC(=O)OC(C)(C)C)Br
Title of publication	Synthesis and Conformational Studies on Hexa-O-alkyl p-Unsubstituted Calix[6]arenes
Authors of publication	José C. Iglesias-Sánchez; Beatriz Souto; César J. Pastor; Javier de Mendoza; Pilar Prados
Journal of publication	Journal of Organic Chemistry
Year of publication	2005
Journal volume	70
Pages of publication	10400 - 10407
a	11.8114 ± 0.0002 Å
b	21.0977 ± 0.0004 Å
c	15.827 ± 0.0003 Å
α	90°
β	109.64 ± 0.001°
γ	90°
Cell volume	3714.53 ± 0.12 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4020722.html