Crystallography Open Database

Information card for entry 2001962

2001961 << 2001962 >> 2001963

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Coordinates	2001962.cif
Original IUCr paper	HTML

Structure parameters

Formula	C9 H5 Br O2
Calculated formula	C9 H5 Br O2
SMILES	OC(=O)C#Cc1ccc(cc1)Br
Title of publication	Structure of (4-bromophenyl)propiolic acid and its unusual hydrogen-bonding pattern
Authors of publication	Goud, B. S.; Desiraju, G. R.
Journal of publication	Acta Crystallographica Section C
Year of publication	1993
Journal volume	49
Journal issue	2
Pages of publication	292 - 294
a	3.91 ± 0.02 Å
b	6.141 ± 0.002 Å
c	34.44 ± 0.03 Å
α	90°
β	91.79 ± 0.05°
γ	90°
Cell volume	827 ± 4 Å³
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	Mo
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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