Crystallography Open Database

Information card for entry 4503294

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Structure parameters

Common name	2,6-Dibromofuchsone
Chemical name	2,6-Dibromo-4-(diphenylmethylene)-cyclohexa-2,5-dienone
Formula	C19 H12 Br2 O
Calculated formula	C19 H12 Br2 O
SMILES	BrC1=CC(=C(c2ccccc2)c2ccccc2)C=C(Br)C1=O
Title of publication	Polymorphism in Fuchsones
Authors of publication	Chandran, Sreekant K.; Nath, Naba K.; Roy, Saikat; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	1
Pages of publication	140
a	14.0395 ± 0.0011 Å
b	6.7633 ± 0.0005 Å
c	17.4564 ± 0.0014 Å
α	90°
β	97.023 ± 0.001°
γ	90°
Cell volume	1645.1 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0402
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4503294.cif
179563	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/32.	4503294.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503294.cif
41462	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503294 via cif-deposit CGI script.	4503294.cif