Crystallography Open Database

Information card for entry 7242178

Preview

Coordinates	7242178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H38 N8 O10 S2
Calculated formula	C22 H38 N8 O10 S2
SMILES	S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O(c1ccc2[nH+]ccc(c2c1)[C@H](O)[C@@H]1[NH+]2C[C@@H]([C@H](C1)CC2)C=C)C.NC(=[NH2+])N.NC(=[NH2+])N
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	7.1728 ± 0.0004 Å
b	11.1002 ± 0.0007 Å
c	19.361 ± 0.0012 Å
α	90°
β	100.265 ± 0.002°
γ	90°
Cell volume	1516.84 ± 0.16 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	7242178.cif
261251	2021-01-27	cif/ Adding structures of 7242177, 7242178, 7242179, 7242180, 7242181, 7242182, 7242183 via cif-deposit CGI script.	7242178.cif