Crystallography Open Database

Information card for entry 1557831

Preview

Coordinates	1557831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H4 N2 O2
Calculated formula	C4 H4 N2 O2
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	11.866 ± 0.003 Å
b	11.883 ± 0.003 Å
c	6.3933 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	901.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.086
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1557831.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.	1557831.cif
250959	2020-04-21	cif/ Adding structures of 1557828, 1557829, 1557830, 1557831, 1557832, 1557833 via cif-deposit CGI script.	1557831.cif