Crystallography Open Database

Information card for entry 1554751

Preview

Coordinates	1554751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H74 N22 Na O21 S2
Calculated formula	C62 H74 N22 Na O21 S2
SMILES	c12c(cccc2)c(OCCCS(=O)(=O)[O-])c2c(c1OCCN=N#N)CN1[C@@]3(C)N(C2)C(=O)N2[C@@]3(C)N(C1=O)CN1[C@H]3N(C2)C(=O)N2[C@H]3N(C1=O)CN1[C@@H]3[C@H]4N(C(=O)N3C2)CN2C(=O)N3Cc5c(c(c6c(c5OCCCS(=O)(=O)[O-])cccc6)OCCN=N#N)CN5C(=O)N([C@]2(C)[C@@]35C)CN4C1=O.[Na+].O.O.C(C)O
Title of publication	Functionalisable acyclic cucurbiturils
Authors of publication	Bauer, Daniel; Andrae, Beatrice; Gaß, Patrick; Trenz, Danjano; Becker, Sabine; Kubik, Stefan
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	10
Pages of publication	1555
a	12.4931 ± 0.0005 Å
b	18.1989 ± 0.0007 Å
c	20.9673 ± 0.0008 Å
α	89.537 ± 0.002°
β	87.89 ± 0.003°
γ	72.498 ± 0.002°
Cell volume	4543.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.189
Residual factor for significantly intense reflections	0.1246
Weighted residual factors for significantly intense reflections	0.282
Weighted residual factors for all reflections included in the refinement	0.3217
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238100 (current)	2019-11-24	cif/ Adding structures of 1554751, 1554752 via cif-deposit CGI script.	1554751.cif