Crystallography Open Database

Information card for entry 7243993

Preview

Coordinates	7243993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H24 Br N O4
Calculated formula	C8 H24 Br N O4
SMILES	[Br-].[N+](CC)(CC)(CC)CC.OO.OO
Title of publication	Novel peroxosolvates of tetraalkylammonium halides: the first case of layers containing hydrogen-bonded peroxide molecules
Authors of publication	Navasardyan, Mger A.; Bezzubov, Stanislav I.; Medvedev, Alexander G.; Prikhodchenko, Petr V.; Churakov, Andrei V.
Journal of publication	CrystEngComm
Year of publication	2022
Journal volume	24
Journal issue	1
Pages of publication	38 - 42
a	12.0887 ± 0.0006 Å
b	8.5504 ± 0.0005 Å
c	12.7308 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1315.9 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0219
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.0422
Weighted residual factors for all reflections included in the refinement	0.0429
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
272598 (current)	2022-02-04	cif/ Updating files of 7243990, 7243991, 7243992, 7243993 Original log message: Adding full bibliography for 7243990--7243993.cif.	7243993.cif
270988	2021-12-03	cif/ Adding structures of 7243990, 7243991, 7243992, 7243993 via cif-deposit CGI script.	7243993.cif