Crystallography Open Database

Information card for entry 7240429

Preview

Coordinates	7240429.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-(benzyloxy)-3,5-dibromobenzaldehyde
Chemical name	3,5-dibromo-2-(phenylmethoxy)benzaldehyde
Formula	C14 H10 Br2 O2
Calculated formula	C14 H10 Br2 O2
SMILES	Brc1c(OCc2ccccc2)c(C=O)cc(Br)c1
Title of publication	Exploring intermolecular contacts in multi-substituted benzaldehyde derivatives: X-ray, Hirshfeld surface and lattice energy analyses
Authors of publication	Hulushe, Siya T.; Manyeruke, Meloddy H.; Louzada, Marcel; Rigin, Sergei; Hosten, Eric C.; Watkins, Gareth M.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	29
Pages of publication	16861 - 16874
a	4.0992 ± 0.0002 Å
b	17.1619 ± 0.0007 Å
c	18.9382 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1332.3 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0276
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0458
Weighted residual factors for all reflections included in the refinement	0.0472
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257956 (current)	2020-10-06	cif/ Updating files of 7240424, 7240425, 7240426, 7240427, 7240428, 7240429 Original log message: Adding full bibliography for 7240424--7240429.cif.	7240429.cif
251301	2020-04-30	cif/ Adding structures of 7240424, 7240425, 7240426, 7240427, 7240428, 7240429 via cif-deposit CGI script.	7240429.cif