Crystallography Open Database

Information card for entry 1550416

Preview

Coordinates	1550416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H106 N18 O14 P
Calculated formula	C79 H103 N18 O14 P
SMILES	C(CNC(=O)Nc1ccccc1NC(=O)Nc1cccc2ccccc12)N(CCNC(=O)Nc1ccccc1NC(=O)Nc1cccc2ccccc12)CCNC(=O)Nc1ccccc1NC(=O)Nc1cccc2ccccc12.CC#N.CC#N.C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=P([O-])([O-])[O-].[N+](C)(C)(C)CCO.O
Title of publication	Selective recognition of choline phosphate by tripodal hexa-urea receptors with dual binding sites: crystal and solution evidence
Authors of publication	Zuo, Wei; Jia, Chuandong; Zhang, Huizheng; Zhao, Yanxia; Yang, Xiao-Juan; Wu, Biao
Journal of publication	Chemical Science
Year of publication	2019
a	20.4627 ± 0.0005 Å
b	15.7895 ± 0.0004 Å
c	25.0638 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	8098 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1244
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.1964
Weighted residual factors for all reflections included in the refinement	0.2197
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
212913 (current)	2019-01-11	cif/ Adding structures of 1550416, 1550417, 1550418 via cif-deposit CGI script.	1550416.cif