Crystallography Open Database

Information card for entry 4515191

Preview

Coordinates	4515191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C164 H180 N5 O28
Calculated formula	C164 H180 N5 O28
Title of publication	Pillar[5]arene-Based Molecular Recognition Induced Crystal-to-Crystal Transformation and Its Application in Adsorption of Adiponitrile in Water
Authors of publication	Shi, Bingbing; Shangguan, Liqing; Wang, Huanhuan; Zhu, Huangtianzhi; Xing, Hao; Liu, Peiren; Liu, Yuezhou; Liu, Jiyong; Huang, Feihe
Journal of publication	ACS Materials Letters
Year of publication	2019
Journal volume	1
Journal issue	1
Pages of publication	111
a	11.8512 ± 0.0005 Å
b	16.3125 ± 0.0008 Å
c	19.6256 ± 0.001 Å
α	84.105 ± 0.004°
β	74.395 ± 0.004°
γ	88.433 ± 0.004°
Cell volume	3634.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1169
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
220293 (current)	2019-10-28	cif/ Adding structures of 4515191 via cif-deposit CGI script.	4515191.cif