Crystallography Open Database

Information card for entry 7246451

Preview

Coordinates	7246451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H47 N5
Calculated formula	C46 H47 N5
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	14.404 ± 0.007 Å
b	14.404 ± 0.007 Å
c	9.018 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1871 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	104
Hermann-Mauguin space group symbol	P 4 n c
Hall space group symbol	P 4 -2n
Residual factor for all reflections	0.1918
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.1657
Weighted residual factors for all reflections included in the refinement	0.234
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	7246451.cif
281921	2023-03-17	cif/ Adding structures of 7246450, 7246451 via cif-deposit CGI script.	7246451.cif