Crystallography Open Database

Information card for entry 4130743

Preview

Coordinates	4130743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 N9 O5 S
Calculated formula	C30 H40 N9 O5 S
SMILES	S(=O)(=O)([O-])O[C@H]1C[C@H](CC[C@@H]1C(C)C)C.N(/N=C/c1ccncc1)C(=[NH+]/N=C/c1ccncc1)N/N=C/c1ccncc1.OC.S(=O)(=O)([O-])O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C.N(/N=C/c1ccncc1)C(=[NH+]/N=C/c1ccncc1)N/N=C/c1ccncc1.OC
Title of publication	Counteranion Driven Homochiral Assembly of a Cationic C3-Symmetric Gelator through Ion-Pair Assisted Hydrogen Bond.
Authors of publication	Maity, Arunava; Gangopadhyay, Monalisa; Basu, Arghya; Aute, Sunil; Babu, Sukumaran Santhosh; Das, Amitava
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	35
Pages of publication	11113 - 11116
a	18.376 ± 0.005 Å
b	7.384 ± 0.002 Å
c	26.915 ± 0.007 Å
α	90°
β	104.57 ± 0.017°
γ	90°
Cell volume	3534.6 ± 1.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2718
Residual factor for significantly intense reflections	0.2114
Weighted residual factors for significantly intense reflections	0.5036
Weighted residual factors for all reflections included in the refinement	0.5381
Goodness-of-fit parameter for all reflections included in the refinement	1.415
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
241121 (current)	2019-11-25	cif/ Adding structures of 4130742, 4130743, 4130744 via cif-deposit CGI script.	4130743.cif