Crystallography Open Database

Information card for entry 7246450

Preview

Coordinates	7246450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H44 N4
Calculated formula	C44 H44 N4
Title of publication	A molecular sponge that exclusively adsorbs acetonitrile
Authors of publication	Habata, Yoichi; Wada, Ayumi; Lee, Eunji; Ju, Huieyong; Yoshiba, Yuki; Horita, Hiroki; Ishii, Jun-ichi; Ikeda, Mari; Kuwahara, Shunsuke
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	16
Pages of publication	2349 - 2352
a	10.825 ± 0.005 Å
b	18.151 ± 0.008 Å
c	9.211 ± 0.004 Å
α	90°
β	97.156 ± 0.008°
γ	90°
Cell volume	1795.7 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2119
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1969
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283202 (current)	2023-05-05	cif/ Updating files of 7246450, 7246451 Original log message: Adding full bibliography for 7246450--7246451.cif.	7246450.cif
281921	2023-03-17	cif/ Adding structures of 7246450, 7246451 via cif-deposit CGI script.	7246450.cif