Crystallography Open Database

Information card for entry 2101971

2101970 << 2101971 >> 2101972

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Coordinates	2101971.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	N-n-Hexyl N,N-Dimethyl Ammonio Acetic Acid Bromide
Formula	C10 H22 Br N O2
Calculated formula	C10 Br N O2
SMILES	[Br-].OC(=O)C[N+](C)(C)CCCCCC
Title of publication	<i>N</i>-<i>n</i>-Alkyl <i>N,N</i>-dimethylammonioacetic acid bromides: the first complete series of crystal and molecular structure determinations of an amphiphilic compound with alkyl chain lengths <i>n</i>~=~1,..., 16
Authors of publication	Rudert, Rainer; Schulz, Burkhard; Reck, Günter; Vollhardt, Dieter; Kriwanek, Jörg
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	1
Pages of publication	124 - 131
a	6.739 ± 0.006 Å
b	7.525 ± 0.002 Å
c	13.67 ± 0.02 Å
α	85.61 ± 0.06°
β	86.18 ± 0.09°
γ	79.81 ± 0.04°
Cell volume	679.3 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.387
Residual factor for significantly intense reflections	0.3871
Weighted residual factors for all reflections	0.7018
Weighted residual factors for all reflections included in the refinement	0.7018
Goodness-of-fit parameter for all reflections	7.801
Goodness-of-fit parameter for all reflections included in the refinement	7.807
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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