Crystallography Open Database

Information card for entry 3500085

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Structure parameters

Common name	tetraoctylammonium bromide
Formula	C32 H68 Br N
Calculated formula	C32 H68 Br N
Title of publication	Tetraoctylammonium bromide
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2019
a	9.7042 ± 0.0005 Å
b	9.7042 ± 0.0005 Å
c	18.6896 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1760.03 ± 0.16 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	117
Hermann-Mauguin space group symbol	P -4 b 2
Hall space group symbol	P -4 -2ab
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500085.cif 3500085.hkl
288507	2023-12-22	Corrected the misspelt variants of the '_iucr_refine_instructions_details' data name in entries 3500085, 4088652, 4088653, 7021744.	3500085.cif 3500085.hkl
245323	2019-12-18	cif/ hkl/ Updating files of 3500085 Original log message: Added Title/Name	3500085.cif 3500085.hkl
245268	2019-12-17	cif/ hkl/ Adding structures of 3500085 via cif-deposit CGI script.	3500085.cif 3500085.hkl