Crystallography Open Database

Information card for entry 1568271

Preview

Coordinates	1568271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H148 N6 O9
Calculated formula	C96 H148 N6 O9
Title of publication	Cyclo[2]carbazole[2]pyrrole: a preorganized calix[4]pyrrole analogue.
Authors of publication	Lee, Areum; Yang, Ju Ho; Oh, Ju Hyun; Hay, Benjamin P.; Lee, Kyounghoon; Lynch, Vincent M.; Sessler, Jonathan L.; Kim, Sung Kuk
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	5
Pages of publication	1218 - 1226
a	17.4296 ± 0.0003 Å
b	29.0372 ± 0.0005 Å
c	18.0368 ± 0.0002 Å
α	90°
β	91.2569 ± 0.0012°
γ	90°
Cell volume	9126.4 ± 0.2 Å³
Cell temperature	100 ± 0.6 K
Ambient diffraction temperature	100 ± 0.6 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281356 (current)	2023-03-04	cif/ Updating files of 1568270, 1568271 Original log message: Adding full bibliography for 1568270--1568271.cif.	1568271.cif
280313	2023-01-13	cif/ Adding structures of 1568270, 1568271 via cif-deposit CGI script.	1568271.cif