Crystallography Open Database

Information card for entry 7112977

Preview

Coordinates	7112977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C106 H164 N19 O20 P S2
Calculated formula	C106 H164 N19 O20 P S2
SMILES	P(=O)([O-])([O-])[O-].S(=O)(C)C.S(=O)(C)C.O=N(=O)c1ccc(cc1)NC(=O)Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)Nc1ccc(cc1)N(=O)=O.O=N(=O)c1ccc(cc1)NC(=O)Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)Nc1ccc(cc1)N(=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
Title of publication	A fully complementary, high-affinity receptor for phosphate and sulfate based on an acyclic tris(urea) scaffold.
Authors of publication	Jia, Chuandong; Wu, Biao; Li, Shaoguang; Yang, Zaiwen; Zhao, Qilong; Liang, Jianjun; Li, Qian-Shu; Yang, Xiao-Juan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	29
Pages of publication	5376 - 5378
a	14.219 ± 0.004 Å
b	36.169 ± 0.01 Å
c	23.283 ± 0.006 Å
α	90°
β	96.987 ± 0.004°
γ	90°
Cell volume	11885 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.2365
Residual factor for significantly intense reflections	0.0931
Weighted residual factors for significantly intense reflections	0.2049
Weighted residual factors for all reflections included in the refinement	0.2659
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112977.cif
112193	2014-04-30	cif/ Adding structures of 7112977 via cif-deposit CGI script.	7112977.cif