Crystallography Open Database

Information card for entry 7128151

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Structure parameters

Formula	C4 H12 Cl3 F4 N
Calculated formula	C4 H12 Cl3 F4 N
SMILES	ClF.ClF.ClF.[F-].[N+](C)(C)(C)C
Title of publication	Non-classical polyinterhalides of chlorine monofluoride: experimental and theoretical characterization of [F(ClF)<sub>3</sub>]<sup/>.
Authors of publication	Pröhm, Patrick; Schwarze, Nico; Müller, Carsten; Steinhauer, Simon; Beckers, Helmut; Rupf, Susanne M.; Riedel, Sebastian
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	39
Pages of publication	4843 - 4846
a	11.8381 ± 0.0002 Å
b	10.0385 ± 0.0002 Å
c	9.3211 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1107.69 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0204
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.0523
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7128151.cif
265872	2021-06-05	cif/ Updating files of 7128150, 7128151 Original log message: Adding full bibliography for 7128150--7128151.cif.	7128151.cif
263957	2021-04-08	cif/ Adding structures of 7128150, 7128151 via cif-deposit CGI script.	7128151.cif