Crystallography Open Database

Information card for entry 1557829

Preview

Coordinates	1557829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H88 N14 O4
Calculated formula	C86 H88 N14 O4
Title of publication	Molecular recognition of pyrazine N,N′-dioxide using aryl extended calix[4]pyrroles
Authors of publication	Guo, Chenxing; Wang, Hu; Lynch, Vincent M.; Ji, Xiaofan; Page, Zachariah A.; Sessler, Jonathan L.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	22
Pages of publication	5650 - 5657
a	16.711 ± 0.0007 Å
b	12.6971 ± 0.0005 Å
c	18.2586 ± 0.0007 Å
α	90°
β	99.327 ± 0.004°
γ	90°
Cell volume	3822.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1226
Residual factor for significantly intense reflections	0.0982
Weighted residual factors for significantly intense reflections	0.2234
Weighted residual factors for all reflections included in the refinement	0.2381
Goodness-of-fit parameter for all reflections included in the refinement	1.17
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
257293 (current)	2020-10-06	cif/ Updating files of 1557828, 1557829, 1557830, 1557831, 1557832, 1557833 Original log message: Adding full bibliography for 1557828--1557833.cif.	1557829.cif
253835	2020-07-06	cif/ Updating files of 1557828, 1557829, 1557830, 1557831, 1557832, 1557833 Original log message: Adding full bibliography for 1557828--1557833.cif.	1557829.cif
250959	2020-04-21	cif/ Adding structures of 1557828, 1557829, 1557830, 1557831, 1557832, 1557833 via cif-deposit CGI script.	1557829.cif