Crystallography Open Database

Information card for entry 4126199

Preview

Coordinates	4126199.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Keinan-92 (Ofer)
Formula	C48 H86 Cl2 N32 O24
Calculated formula	C48 H86 Cl2 N32 O24
SMILES	N12CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8C9C7N7C(=O)N9CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(C7)C6C5%15)C4C3%14)C2C%13N(C1=O)CN1C(=O)N(C%11C%121)CN1C(=O)N(C9C%101)C8.C(CNCCCCCCCCNCCN=N#N)N=N#N.[Cl-].O.O.O.O.O.O.[Cl-].O.O.O.O.O.O
Title of publication	Attractive Interactions between Heteroallenes and the Cucurbituril Portal.
Authors of publication	Reany, Ofer; Li, Amanda; Yefet, Maayan; Gilson, Michael K.; Keinan, Ehud
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	24
Pages of publication	8138 - 8145
a	12.707 ± 0.0003 Å
b	13.39 ± 0.0003 Å
c	20.362 ± 0.0004 Å
α	90°
β	103.126 ± 0.0014°
γ	90°
Cell volume	3374.01 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0879
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1945
Weighted residual factors for all reflections included in the refinement	0.2092
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
199576 (current)	2017-08-05	cif/ Updating files of 4126198, 4126199 Original log message: Adding full bibliography for 4126198--4126199.cif.	4126199.cif
197625	2017-06-08	cif/ Adding structures of 4126199 via cif-deposit CGI script.	4126199.cif