Crystallography Open Database

Information card for entry 7227908

Preview

Coordinates	7227908.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{D-Gln@TMeQ[6]}.Cl.11H2O
Chemical name	complex1
Formula	C45 H77 Cl N26 O26
Calculated formula	C45 H55 Cl N26 O26
SMILES	C12C3N4CN5C6(C7(C)N(CN8C9C%10N(CN%11C%12C%13N(C%11=O)CN%11C%14(C%15(C)N(CN%16C%17C(N(CN1C4=O)C%16=O)N1CN2C(=O)N3CN6C(=O)N7CN9C(=O)N%10CN%12C(=O)N%13CN%14C(=O)N%15CN%17C1=O)C%11=O)C)C8=O)C5=O)C.C(=O)(CC[C@H](C(=O)O)[NH3+])N.O.O.O.[Cl-].O.O.O.O.O.O.O.O
Title of publication	Supramolecular complexes of α,α′,δ,δ′-tetramethyl-cucurbit[6]uril binding with enantiomeric amino acids
Authors of publication	Shan, Pei-Hui; Tu, Shi-Chun; Lin, Rui-Lian; Tao, Zhu; Liu, Jing-Xin; Xiao, Xin
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	16
Pages of publication	2168
a	13.3102 ± 0.0019 Å
b	17.025 ± 0.002 Å
c	14.896 ± 0.002 Å
α	90°
β	108.86 ± 0.004°
γ	90°
Cell volume	3194.3 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1773
Residual factor for significantly intense reflections	0.0989
Weighted residual factors for significantly intense reflections	0.2487
Weighted residual factors for all reflections included in the refinement	0.3059
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
196383 (current)	2017-05-06	cif/ Updating files of 7227908, 7227909, 7227910, 7227911, 7227912, 7227913, 7227914 Original log message: Adding full bibliography for 7227908--7227914.cif.	7227908.cif
194395	2017-03-22	cif/ Adding structures of 7227908, 7227909, 7227910, 7227911, 7227912, 7227913, 7227914 via cif-deposit CGI script.	7227908.cif