Crystallography Open Database

Information card for entry 7241278

Preview

Coordinates	7241278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H80 N6 O6
Calculated formula	C94 H80 N6 O6
SMILES	O=C1N(c2cc3cc(c2)C#CC#Cc2cc4N(C(=O)c5cc6N(C(=O)c7cc(N(CC)C(=O)c(c4)c2)cc(c7)C#CC#Cc2cc(N(CC)C(=O)c4cc(cc(N(C3=O)CC)c4)C#CC#Cc(c6)c5)cc1c2)CC)CC)CC.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Cylindrical macrocyclic compounds synthesized by connecting two bowl-shaped calix[3]aramide moieties: structures and chiroptical properties
Authors of publication	Sakagami, Ryoko; Saito, Yuuki; Mori, Ryuichi; Satake, Misa; Okayasu, Misaki; Kikkawa, Shoko; Hikawa, Hidemasa; Azumaya, Isao
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	57
Pages of publication	34549 - 34555
a	13.24395 ± 0.00006 Å
b	15.4088 ± 0.00009 Å
c	18.44394 ± 0.00011 Å
α	90°
β	90.3886 ± 0.0005°
γ	90°
Cell volume	3763.83 ± 0.04 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
259628 (current)	2020-12-06	cif/ Updating files of 7241278, 7241279, 7241280 Original log message: Adding full bibliography for 7241278--7241280.cif.	7241278.cif
256557	2020-09-19	cif/ Adding structures of 7241278, 7241279, 7241280 via cif-deposit CGI script.	7241278.cif