Crystallography Open Database

Information card for entry 2240117

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Structure parameters

Chemical name	4-(Ammoniomethyl)benzoate
Formula	C8 H11 N O3
Calculated formula	C8 H9 N O3
Title of publication	Crystal structure of zwitterionic 4-(ammoniomethyl)benzoate: a simple molecule giving rise to a complex supramolecular structure
Authors of publication	Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	11
Pages of publication	385 - 388
a	13.743 ± 0.003 Å
b	38.302 ± 0.007 Å
c	6.2686 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3299.7 ± 1.1 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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