Crystallography Open Database

Information card for entry 4131958

4131957 << 4131958 >> 4131959

Preview

Coordinates	4131958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H40 O4
Calculated formula	C52 H40 O4
SMILES	Oc1c(C(C)(C)C)cc(cc1C=O)C#Cc1c2ccc3ccc4ccc5ccc6c(cccc6c5c4c3c2ccc1)C#Cc1cc(c(O)c(c1)C(C)(C)C)C=O
Title of publication	Chiral Organic Cages with a Triple-Stranded Helical Structure Derived from Helicene.
Authors of publication	Malik, Abaid Ullah; Gan, Fuwei; Shen, Chengshuo; Yu, Na; Wang, Ruibin; Crassous, Jeanne; Shu, Mouhai; Qiu, Huibin
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	8
Pages of publication	2769 - 2772
a	6.5343 ± 0.0003 Å
b	17.9861 ± 0.0007 Å
c	32.523 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3822.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0396
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
242028 (current)	2019-11-25	cif/ Adding structures of 4131958 via cif-deposit CGI script.	4131958.cif