Crystallography Open Database

Information card for entry 2101973

2101972 << 2101973 >> 2101974

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Structure parameters

Chemical name	N,N-Trimethyl Ammonio Acetic Acid Bromide
Formula	C5 H12 Br N O2
Calculated formula	C5 H12 Br N O2
SMILES	[Br-].O=C(O)C[N+](C)(C)C
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	7.613 ± 0.001 Å
b	9.236 ± 0.003 Å
c	11.853 ± 0.004 Å
α	90°
β	98.08 ± 0.02°
γ	90°
Cell volume	825.2 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for all reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections	0.796
Goodness-of-fit parameter for all reflections included in the refinement	0.757
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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