Crystallography Open Database

Information card for entry 2242247

Preview

Coordinates	2242247.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Bromo-1,4-dihydronaphthalene-1,4-dione‒1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione (1/1)
Formula	C24 H13 Br O6
Calculated formula	C24 H13 Br O6
SMILES	BrC1=CC(=O)c2ccccc2C1=O.Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12
Title of publication	The 1:1 co-crystal of 2-bromonaphthalene-1,4-dione and 1,8-dihydroxyanthracene-9,10-dione: crystal structure and Hirshfeld surface analysis
Authors of publication	Tonin, Marlon D. L.; Garden, Simon J.; Jotani, Mukesh M.; Wardell, Solange M. S. V.; Wardell, James L.; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	5
Pages of publication	738 - 745
a	17.5509 ± 0.00012 Å
b	4.85939 ± 0.00003 Å
c	22.83423 ± 0.00016 Å
α	90°
β	106.743 ± 0.0007°
γ	90°
Cell volume	1864.9 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
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
Residual factor for all reflections	0.0248
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199208 (current)	2017-07-25	cif/ hkl/ Adding structures of 2242247 via cif-deposit CGI script.	2242247.cif