Crystallography Open Database

Information card for entry 4028003

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Structure parameters

Formula	C29 H29 Br O8
Calculated formula	C29 H29 Br O8
Title of publication	Rearrangement of Cyclotriveratrylene (CTV) Diketone: 9,10-Diarylanthracenes with OLED Applications
Authors of publication	Samuel R. S. Sarsah; Marlon R. Lutz; Matthias Zeller; David S. Crumrine; Daniel P. Becker
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2051 - 2058
a	8.802 ± 0.002 Å
b	12.636 ± 0.003 Å
c	13.191 ± 0.003 Å
α	111.156 ± 0.003°
β	93.692 ± 0.004°
γ	104.707 ± 0.003°
Cell volume	1303.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028003.cif
178459	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028003.cif
94054	2014-01-21	cif/ Adding structures of 4028003 via cif-deposit CGI script.	4028003.cif