Crystallography Open Database

Information card for entry 4130742

Preview

Coordinates	4130742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H36 Cl N9 O9
Calculated formula	C19 H36 Cl N9 O9
SMILES	N(/N=C/c1ccncc1)C(=[NH+]/N=C/c1ccncc1)N/N=C/c1ccncc1.O.O.[Cl-].O.O.O.O.O.O.O
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	10.7037 ± 0.0004 Å
b	28.6071 ± 0.001 Å
c	9.3466 ± 0.0003 Å
α	90°
β	104.826 ± 0.001°
γ	90°
Cell volume	2766.66 ± 0.17 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.2113
Weighted residual factors for all reflections included in the refinement	0.217
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	4130742.cif