Crystallography Open Database

Information card for entry 7249122

Preview

Coordinates	7249122.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Crown6KHSeO4_2H2O
Formula	C12 H29 K O12 Se
Calculated formula	C12 H29 K O12 Se
Title of publication	Effect of supramolecular complexation of alkali hydrogenselenates with crown ethers and solid-solutions with their hydrogensulfate counterparts on the solid-to-solid phase transition behaviors
Authors of publication	Ocak, Samet; Braga, Dario; d'Agostino, Simone
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	33
Pages of publication	4525 - 4532
a	14.4882 ± 0.0005 Å
b	17.5369 ± 0.0005 Å
c	8.4421 ± 0.0003 Å
α	90°
β	100.351 ± 0.003°
γ	90°
Cell volume	2110.04 ± 0.12 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
294513 (current)	2024-09-06	cif/ Updating files of 7249122, 7249123, 7249124, 7249125, 7249126 Original log message: Adding full bibliography for 7249122--7249126.cif.	7249122.cif
293571	2024-07-28	cif/ Adding structures of 7249122, 7249123, 7249124, 7249125, 7249126 via cif-deposit CGI script.	7249122.cif