Crystallography Open Database

Information card for entry 7063268

Preview

Coordinates	7063268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.15 H50.46 O5.08
Calculated formula	C42.1535 H50.4615 O5.077
Title of publication	Calix[4]arene with a stiff upper rim bridge: spontaneous macrocyclization, structure, and dynamic behaviour
Authors of publication	Azov, Vladimir A.; Warneke, Jonas; Warneke, Ziyan; Zeller, Matthias; Twigge, Linette
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	27
Pages of publication	12246 - 12253
a	13.6255 ± 0.0013 Å
b	17.2297 ± 0.0017 Å
c	17.4046 ± 0.0017 Å
α	109.439 ± 0.0014°
β	91.6526 ± 0.0015°
γ	105.805 ± 0.0015°
Cell volume	3675.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0848
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
293903 (current)	2024-08-05	cif/ Updating files of 7063268 Original log message: Adding full bibliography for 7063268.cif.	7063268.cif
292413	2024-06-15	cif/ Adding structures of 7063268 via cif-deposit CGI script.	7063268.cif