Crystallography Open Database

Information card for entry 4125732

Preview

Coordinates	4125732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20
Calculated formula	C28 H20
SMILES	c12c(ccc(c1c1ccccc1)C#CC)ccc(c2c1ccccc1)C#CC
Title of publication	Enantioselective Synthesis of [6]Carbohelicenes.
Authors of publication	González-Fernández, Elisa; Nicholls, Leo D. M.; Schaaf, Lukas D.; Farès, Christophe; Lehmann, Christian W.; Alcarazo, Manuel
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	4
Pages of publication	1428 - 1431
a	18.4625 ± 0.0009 Å
b	14.204 ± 0.0007 Å
c	7.6031 ± 0.0004 Å
α	90°
β	108.652 ± 0.0018°
γ	90°
Cell volume	1889.13 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	2
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	Cu-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296166 (current)	2024-11-29	Removed the '_chemical_name_systematic' and '_chemical_name_common' data names that had the 'Title' placeholder value.	4125732.cif
193111	2017-03-04	cif/ Adding structures of 4125732 via cif-deposit CGI script.	4125732.cif