Crystallography Open Database

Information card for entry 7227337

Preview

Coordinates	7227337.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[6]helicene
Formula	C26 H16
Calculated formula	C26 H16
SMILES	c1cccc2ccc3ccc4ccc5ccc6ccccc6c5c4c3c12
Title of publication	Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations.
Authors of publication	Dračínský, Martin; Storch, Jan; Církva, Vladimír; Císařová, Ivana; Sýkora, Jan
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2017
Journal volume	19
Journal issue	4
Pages of publication	2900 - 2907
a	7.3417 ± 0.0003 Å
b	13.1529 ± 0.0004 Å
c	17.5885 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1698.43 ± 0.1 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	2
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for all reflections	0.1126
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
191760 (current)	2017-02-04	cif/ Updating files of 7227334, 7227335, 7227336, 7227337, 7227338 Original log message: Adding full bibliography for 7227334--7227338.cif.	7227337.cif
189814	2017-01-04	cif/ Adding structures of 7227334, 7227335, 7227336, 7227337, 7227338 via cif-deposit CGI script.	7227337.cif