Crystallography Open Database

Information card for entry 4032452

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Structure parameters

Formula	C50 H28 F6 O2
Calculated formula	C50 H28 F6 O2
Title of publication	Redox-Gated Tristable Molecular Brakes of Geared Rotation.
Authors of publication	Tseng, Ting; Lu, Hsiu-Feng; Kao, Chen-Yi; Chiu, Chun-Wei; Chao, Ito; Prabhakar, Chetti; Yang, Jye-Shane
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	10
Pages of publication	5354 - 5366
a	27.9369 ± 0.0005 Å
b	20.0666 ± 0.0004 Å
c	20.6827 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	11594.7 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1026
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.189
Weighted residual factors for all reflections included in the refinement	0.2221
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032452.cif
197456	2017-06-05	cif/ Updating files of 4032452 Original log message: Adding full bibliography for 4032452.cif.	4032452.cif
195852	2017-04-29	cif/ Adding structures of 4032452 via cif-deposit CGI script.	4032452.cif