Crystallography Open Database

Information card for entry 7213590

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Structure parameters

Formula	C3 H3 Br O2
Calculated formula	C3 H3 Br O2
SMILES	C(=O)/C(=C/O)Br
Title of publication	Intermolecular contacts in bromomalonic aldehyde—intuition, experiment, and theory
Authors of publication	Deringer, Volker L.; Pan, Fangfang; George, Janine; Müller, Paul; Dronskowski, Richard; Englert, Ulli
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	135
a	6.309 ± 0.0006 Å
b	10.7274 ± 0.0009 Å
c	6.3907 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	432.52 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7213590.cif
180466	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/35.	7213590.cif
105130	2014-03-11	cif/ Adding structures of 7213590, 7213591 via cif-deposit CGI script.	7213590.cif