Crystallography Open Database

Information card for entry 4126321

Preview

Coordinates	4126321.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Keinan-70
Formula	C44 H62 Cl2 N32 O16
Calculated formula	C44 H62 Cl2 N32 O16
SMILES	C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10C%11C9N(C(=O)N%11CN9C(=O)N(C5)C5C9N(C(=O)N5CN6C1=O)C%10)CN1C(=O)N(C7C81)CN1C(=O)N(C3C41)C2.C(CNCCN=N#N)CCNCCN=N#N.[Cl-].O.O.[Cl-].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	12.281 ± 0.0006 Å
b	20.641 ± 0.001 Å
c	21.993 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5575.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
199522 (current)	2017-08-04	cif/ Adding structures of 4126321 via cif-deposit CGI script.	4126321.cif