Crystallography Open Database

Information card for entry 4128749

Preview

Coordinates	4128749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H44 N8 O13
Calculated formula	C60 H44 N8 O13
SMILES	O=C1N2C(=O)c3cc(c4ccc5c(c4)C(=O)N(C5=O)CCN4CCN5C(=O)c6c(cc(c7ccc8c(C(=O)N(C8=O)CCN(CC2)CCN2C(=O)c8c(cc(c9ccc%10c(c9)C(=O)N(C%10=O)CC4)cc8)C2=O)c7)cc6)C5=O)ccc13.O
Title of publication	Soft Porous Crystal Based upon Organic Cages That Exhibit Guest-Induced Breathing and Selective Gas Separation.
Authors of publication	Wang, Zhifang; Sikdar, Nivedita; Wang, Shi-Qiang; Li, Xia; Yu, Meihui; Bu, Xian-He; Chang, Ze; Zou, Xiaolong; Chen, Yao; Cheng, Peng; Yu, Kuang; Zaworotko, Michael J.; Zhang, Zhenjie
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	23
Pages of publication	9408 - 9414
a	18.6187 ± 0.0015 Å
b	15.7648 ± 0.001 Å
c	17.9841 ± 0.0011 Å
α	90°
β	103.318 ± 0.007°
γ	90°
Cell volume	5136.7 ± 0.6 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 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 all reflections	0.1983
Residual factor for significantly intense reflections	0.0908
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.2233
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
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
221819 (current)	2019-11-03	cif/ Adding structures of 4128749 via cif-deposit CGI script.	4128749.cif