Crystallography Open Database

Information card for entry 4131957

4131956 << 4131957 >> 4131958

Preview

Coordinates	4131957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C170 H142 Cl4 N8 O18.66667
Calculated formula	C170 H142 Cl4 N8 O18.6667
SMILES	C1CN=Cc2c(c(cc(c2)C#Cc2cccc3c2ccc2c3c3c(cc2)ccc2c3c3cccc(c3cc2)C#Cc2cc(c(O)c(c2)C=NCCN2CCN=Cc3c(O)c(cc(C#Cc4c5ccc6ccc7c(c8c9cccc(C#Cc%10cc(c(O)c(C=NCCN1CCN=Cc1c(O)c(cc(c1)C#Cc1cccc%11c1ccc1c%11c%11c(cc1)ccc1c%11c%11c(cc1)c(ccc%11)C#Cc1cc(c(c(c1)C=NCC2)O)C(C)(C)C)C(C)(C)C)c%10)C(C)(C)C)c9ccc8cc7)c6c5ccc4)c3)C(C)(C)C)C(C)(C)C)C(C)(C)C)O.ClCCl.O.O.O.O.O.O.O.ClCCl.O.O.O.O.O.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	47.826 ± 0.002 Å
b	21.1891 ± 0.0009 Å
c	27.0097 ± 0.0012 Å
α	90°
β	94.628 ± 0.003°
γ	90°
Cell volume	27282 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1762
Residual factor for significantly intense reflections	0.1416
Weighted residual factors for significantly intense reflections	0.3379
Weighted residual factors for all reflections included in the refinement	0.3812
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
259535 (current)	2020-12-04	cif/4: Fixing Z values and formulae	4131957.cif
242027	2019-11-25	cif/ Adding structures of 4131957 via cif-deposit CGI script.	4131957.cif