Crystallography Open Database

Information card for entry 7132945

Preview

Coordinates	7132945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.5 H21.5 Cl0.25 N5 O5.5
Calculated formula	C40.5 H19.5 N4.5 O3
Title of publication	A calix[3]carbazole-based cavitand: synthesis, structure and its complexation with fullerenes.
Authors of publication	Zhang, Fan; Du, Xu-Sheng; Song, Kui-Zhu; Han, Ying; Lu, Hai-Yan; Chen, Chuan-Feng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	37
Pages of publication	4962 - 4965
a	12.7611 ± 0.0003 Å
b	18.5038 ± 0.0003 Å
c	14.1018 ± 0.0003 Å
α	90°
β	100.643 ± 0.002°
γ	90°
Cell volume	3272.56 ± 0.12 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
291506 (current)	2024-05-05	cif/ Updating files of 7132945, 7132946, 7132947, 7132948 Original log message: Adding full bibliography for 7132945--7132948.cif.	7132945.cif
291163	2024-04-11	cif/ Adding structures of 7132945, 7132946, 7132947, 7132948 via cif-deposit CGI script.	7132945.cif