Crystallography Open Database

Information card for entry 7159856

Preview

Coordinates	7159856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H29 N3 O4
Calculated formula	C31 H29 N3 O4
Title of publication	A pyridine-<i>N</i>-oxide catenane for cation recognition.
Authors of publication	Barlow, Sean R.; Halcovitch, Nathan R.; Evans, Nicholas H.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	15
Pages of publication	3001 - 3008
a	21.5269 ± 0.0002 Å
b	11.1056 ± 0.0001 Å
c	21.8729 ± 0.0002 Å
α	90°
β	99.44 ± 0.001°
γ	90°
Cell volume	5158.32 ± 0.08 Å³
Cell temperature	99.93 ± 0.16 K
Ambient diffraction temperature	99.93 ± 0.16 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291697 (current)	2024-05-05	cif/ Updating files of 7159855, 7159856 Original log message: Adding full bibliography for 7159855--7159856.cif.	7159856.cif
290604	2024-03-23	cif/ Adding structures of 7159855, 7159856 via cif-deposit CGI script.	7159856.cif