Crystallography Open Database

Information card for entry 1554752

Preview

Coordinates	1554752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H72 Cl2 N18 Na2 O19 S2
Calculated formula	C64 H72 Cl2 N18 Na2 O19 S2
SMILES	c1ccc2c(c(c3CN4C(=O)N5CN6C7N(C(=O)N8C7N(CN7C(=O)N9CN%10C(=O)N%11Cc%12c(CN%13C(=O)N(CN%14C9C7N(C8)C%14=O)C%10(C%11%13C)C)c(c7ccccc7c%12OCCCl)OCCCS(=O)(=O)[O-])C6=O)CN6C(=O)N(Cc3c2OCCCl)C4(C56C)C)OCCCS(=O)(=O)[O-])c1.O.[Na+].N#CC.[Na+].N#CC
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	19.1042 ± 0.0009 Å
b	43.808 ± 0.002 Å
c	23.0275 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	19272.1 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1383
Residual factor for significantly intense reflections	0.1112
Weighted residual factors for significantly intense reflections	0.3068
Weighted residual factors for all reflections included in the refinement	0.3181
Goodness-of-fit parameter for all reflections included in the refinement	2.172
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.	1554752.cif