Crystallography Open Database

Information card for entry 4132089

4132088 << 4132089 >> 4132090

Preview

Coordinates	4132089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C700 H862 N173 O140 P8
Calculated formula	C798 H390 N177 O140 P8
SMILES	P(=O)([O-])([O-])[O-].O=C(Nc1ccc(c2nc(nc(n2)c2ccc(NC(=O)Nc3c(NC(=O)Nc4ccc(N(=O)=O)cc4)cccc3)cc2)c2ccc(NC(=O)Nc3c(NC(=O)Nc4ccc(N(=O)=O)cc4)cccc3)cc2)cc1)Nc1c(NC(=O)Nc2ccc(N(=O)=O)cc2)cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC.O.O.N#CC
Title of publication	Controlling the Recognition and Reactivity of Alkyl Ammonium Guests Using an Anion Coordination-Based Tetrahedral Cage.
Authors of publication	Zhang, Wenyao; Yang, Dong; Zhao, Jie; Hou, Lekai; Sessler, Jonathan L.; Yang, Xiao-Juan; Wu, Biao
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	15
Pages of publication	5248 - 5256
a	64.922 ± 0.0017 Å
b	38.8988 ± 0.0009 Å
c	43.3302 ± 0.0012 Å
α	90°
β	93.821 ± 0.002°
γ	90°
Cell volume	109182 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1827
Residual factor for significantly intense reflections	0.1355
Weighted residual factors for significantly intense reflections	0.3429
Weighted residual factors for all reflections included in the refinement	0.3901
Goodness-of-fit parameter for all reflections included in the refinement	1.199
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242128 (current)	2019-11-26	cif/ Adding structures of 4132089, 4132090, 4132091 via cif-deposit CGI script.	4132089.cif