Crystallography Open Database

Information card for entry 1554029

Preview

Coordinates	1554029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H35
Calculated formula	C46 H35
SMILES	C1(C(=C(C1=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1.Cc1ccc(cc1)C
Title of publication	Electron Density Analysis of the "O-O" Charge-Shift Bonding in Rubrene Endoperoxide.
Authors of publication	Hathwar, Venkatesha R.; Thomsen, Maja K.; Mamakhel, Mohammad Aref H.; Filsø, Mette Ø; Overgaard, Jacob; Iversen, Bo B.
Journal of publication	The journal of physical chemistry. A
Year of publication	2016
Journal volume	120
Journal issue	38
Pages of publication	7510 - 7518
a	10.9977 ± 0.0008 Å
b	12.7275 ± 0.001 Å
c	25.4982 ± 0.0019 Å
α	76.418 ± 0.003°
β	88.985 ± 0.003°
γ	66.708 ± 0.002°
Cell volume	3175.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0742
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.56086 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236459 (current)	2019-11-24	cif/ Adding structures of 1554029 via cif-deposit CGI script.	1554029.cif