Crystallography Open Database

Information card for entry 1550097

Preview

Coordinates	1550097.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	POS-1 273K
Formula	C41 H40 N8 O12 S4
Calculated formula	C164 H160 N32 O48 S16
SMILES	C(c1ccc(cc1)S(=O)(=O)[O-])(c1ccc(cc1)S(=O)(=O)[O-])(c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-].c1c(ccc(c1)C(=[NH2+])N)C(=[NH2+])N.c1c(ccc(c1)C(=[NH2+])N)C(=[NH2+])N
Title of publication	Double Helix of Opposite Charges to Form Channels with Unique CO2 Selectivity and Dynamics
Authors of publication	Sozzani, Piero; Xing, Guolong; Bassanetti, Irene; Bracco, Silvia; Negroni, Mattia; Bezuidenhout, Charl; Ben, Teng; Comotti, Angiolina
Journal of publication	Chemical Science
Year of publication	2019
a	25.1179 ± 0.0007 Å
b	25.1179 ± 0.0007 Å
c	7.6702 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4839.2 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.128
Residual factor for significantly intense reflections	0.0936
Weighted residual factors for significantly intense reflections	0.2728
Weighted residual factors for all reflections included in the refinement	0.31
Goodness-of-fit parameter for all reflections included in the refinement	1.153
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
277994 (current)	2022-09-20	cif/1: Fixing Z values and formulae --Esta linea y las que estan cidebajo seran ignoradas-- M 1/50/17/1501756.cif M 1/55/00/1550096.cif M 1/55/00/1550097.cif M 1/55/10/1551036.cif M 1/55/10/1551093.cif M 1/55/11/1551166.cif M 1/55/12/1551258.cif M 1/55/14/1551470.cif M 1/55/17/1551763.cif M 1/55/18/1551829.cif M 1/55/18/1551858.cif M 1/55/26/1552627.cif M 1/55/29/1552921.cif M 1/55/29/1552935.cif M 1/55/34/1553467.cif M 1/55/36/1553602.cif M 1/55/40/1554076.cif M 1/55/45/1554520.cif M 1/55/46/1554608.cif M 1/55/46/1554630.cif M 1/55/50/1555098.cif M 1/55/55/1555541.cif M 1/55/56/1555698.cif M 1/55/57/1555759.cif M 1/55/62/1556260.cif M 1/55/70/1557018.cif M 1/55/70/1557019.cif M 1/55/78/1557811.cif M 1/55/84/1558435.cif M 1/55/85/1558584.cif M 1/55/86/1558679.cif M 1/55/90/1559044.cif M 1/55/93/1559358.cif M 1/55/94/1559474.cif M 1/55/94/1559475.cif M 1/55/98/1559884.cif M 1/55/99/1559911.cif M 1/56/01/1560138.cif M 1/56/15/1561557.cif M 1/56/22/1562206.cif M 1/56/22/1562220.cif M 1/56/27/1562701.cif M 1/56/31/1563166.cif M 1/56/33/1563318.cif M 1/56/39/1563980.cif M 1/56/40/1564076.cif M 1/56/42/1564245.cif M 1/56/45/1564581.cif M 1/56/46/1564685.cif M 1/56/47/1564708.cif M 1/56/49/1564974.cif M 1/56/50/1565031.cif M 1/56/51/1565186.cif M 1/56/55/1565579.cif M 1/56/56/1565610.cif M 1/56/60/1566073.cif M 1/56/60/1566076.cif M 1/56/63/1566370.cif	1550097.cif
211609	2018-10-25	cif/ Adding structures of 1550096, 1550097 via cif-deposit CGI script.	1550097.cif