Crystallography Open Database

Information card for entry 4031324

Preview

Coordinates	4031324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H38 N2 O2
Calculated formula	C46 H38 N2 O2
SMILES	O=C1N(CCCC)c2ccc(cc2)C#Cc2ccccc2C#Cc2c(cccc2)C#Cc2ccc(N(C(=O)c3ccc1cc3)CCCC)cc2
Title of publication	Dynamic Figure Eight Chirality: Multifarious Inversions of a Helical Preference Induced by Complexation.
Authors of publication	Katoono, Ryo; Tanaka, Yuki; Kusaka, Keiichi; Fujiwara, Kenshu; Suzuki, Takanori
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	15
Pages of publication	7613 - 7625
a	13.226 ± 0.004 Å
b	20.839 ± 0.006 Å
c	12.674 ± 0.004 Å
α	90°
β	91.091 ± 0.004°
γ	90°
Cell volume	3492.5 ± 1.8 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.1481
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154695 (current)	2015-09-06	cif/ Updating files of 4031321, 4031322, 4031323, 4031324 Original log message: Adding full bibliography for 4031321--4031324.cif.	4031324.cif
152559	2015-07-26	cif/ Adding structures of 4031324 via cif-deposit CGI script.	4031324.cif