Crystallography Open Database

Information card for entry 7156858

Preview

Coordinates	7156858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74.18 H83.2 N28 Na3.31 O37.45 S4
Calculated formula	C74.187 H83.205 N28 Na3.314 O37.447 S4
Title of publication	Triazole functionalized acyclic cucurbit[n]uril-type receptors: host·guest recognition properties.
Authors of publication	Xue, Weijian; Zavalij, Peter Y.; Isaacs, Lyle
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	22
Pages of publication	5561 - 5569
a	14.8017 ± 0.0012 Å
b	18.2064 ± 0.0015 Å
c	20.8364 ± 0.0018 Å
α	92.0893 ± 0.0011°
β	104.083 ± 0.0011°
γ	111.301 ± 0.001°
Cell volume	5025.6 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1519
Residual factor for significantly intense reflections	0.1205
Weighted residual factors for significantly intense reflections	0.2253
Weighted residual factors for all reflections included in the refinement	0.2399
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7156858.html