Crystallography Open Database

Information card for entry 1577479

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Coordinates	Coordinates are not available: file is not found.
Original IUCr paper	HTML

Structure parameters

Common name	Carnosinium bromide
Chemical name	5-[(2<i>S</i>)-2-(3-Azaniumylpropanamido)-2-carboxylatoethyl]-1<i>H</i>-imidazol-3-ium bromide
Formula	C9 H15 Br N4 O3
Calculated formula	C9 H15 Br N4 O3
Title of publication	Carnosinium bromide.
Authors of publication	Hamilton, Fiona; Harrison, William T. A.
Journal of publication	IUCrData
Year of publication	2026
Journal volume	11
Journal issue	Pt 7
Pages of publication	x260726
a	5.46611 ± 0.00013 Å
b	28.6332 ± 0.0005 Å
c	16.289 ± 0.0004 Å
α	90°
β	90.012 ± 0.002°
γ	90°
Cell volume	2549.43 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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