Crystallography Open Database

Information card for entry 4037148

Preview

Coordinates	4037148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H42.5 Cl6 N8 O6.25
Calculated formula	C34 H42 Cl6 N8 O6.25
Title of publication	Propanediurea-Based Molecular Clips Bind Halide Anions: An Insight into the Mechanism of Cucurbituril Formation.
Authors of publication	Lizal, Tomas; Ustrnul, Lukas; Necas, Marek; Sindelar, Vladimir
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	19
Pages of publication	8906 - 8910
a	12.7798 ± 0.001 Å
b	15.4587 ± 0.0011 Å
c	19.4909 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3850.6 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	0.874
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4037148.html