Crystallography Open Database

Information card for entry 7242177

Preview

Coordinates	7242177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H12 N6 O4 S
Calculated formula	C2 H12 N6 O4 S
Title of publication	Guanidinium sulfates as directors of noncentrosymmetric structures
Authors of publication	Brummel, Beau R.; Lee, Kinsey G.; Kolis, Joseph W.; Whitehead, Daniel C.; McMillen, Colin D.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	7
Pages of publication	1643 - 1656
a	17.8273 ± 0.0006 Å
b	17.8273 ± 0.0006 Å
c	17.8273 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5665.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	212
Hermann-Mauguin space group symbol	P 43 3 2
Hall space group symbol	P 4acd 2ab 3
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.199
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
262586 (current)	2021-03-05	cif/ Updating files of 7242177, 7242178, 7242179, 7242180, 7242181, 7242182, 7242183 Original log message: Adding full bibliography for 7242177--7242183.cif.	7242177.cif
261251	2021-01-27	cif/ Adding structures of 7242177, 7242178, 7242179, 7242180, 7242181, 7242182, 7242183 via cif-deposit CGI script.	7242177.cif