Crystallography Open Database

Information card for entry 3500082

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Structure parameters

Common name	tetrapentylammonium bromide
Formula	C20 H44 Br N
Calculated formula	C20 H44 Br N
Title of publication	Tetrapentylammonium Bromide
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2019
a	10.5034 ± 0.0007 Å
b	22.9748 ± 0.0018 Å
c	9.2342 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2228.3 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	3500082.cif 3500082.hkl
245320	2019-12-18	cif/ hkl/ Updating files of 3500082 Original log message: Added name/Title	3500082.cif 3500082.hkl
245265	2019-12-17	cif/ hkl/ Adding structures of 3500082 via cif-deposit CGI script.	3500082.cif 3500082.hkl