Crystallography Open Database

Information card for entry 7227336

Preview

Coordinates	7227336.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	7.3058 ± 0.0002 Å
b	12.947 ± 0.0005 Å
c	17.4452 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1650.11 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0368
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for all reflections	0.0825
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	0.9382
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.	7227336.cif
189814	2017-01-04	cif/ Adding structures of 7227334, 7227335, 7227336, 7227337, 7227338 via cif-deposit CGI script.	7227336.cif