Crystallography Open Database

Information card for entry 7113019

Preview

Coordinates	7113019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H106 N16 O3 S6
Calculated formula	C71 H106 N16 O3 S6
SMILES	S=C(Nc1ccccc1)NCCN(CCNC(=S)Nc1ccccc1)CCNC(=S)Nc1ccccc1.S=C(Nc1ccccc1)NCCN(CCNC(=S)Nc1ccccc1)CCNC(=S)Nc1ccccc1.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.C(=O)([O-])[O-]
Title of publication	Tripodal transmembrane transporters for bicarbonate.
Authors of publication	Busschaert, Nathalie; Gale, Philip A.; Haynes, Cally J. E.; Light, Mark E.; Moore, Stephen J.; Tong, Christine C.; Davis, Jeffery T.; Harrell, Jr, William A
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	34
Pages of publication	6252 - 6254
a	24.1742 ± 0.0005 Å
b	24.4456 ± 0.0007 Å
c	12.7595 ± 0.0004 Å
α	90°
β	93.313 ± 0.002°
γ	90°
Cell volume	7527.7 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1339
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1767
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113019.cif
112208	2014-04-30	cif/ Adding structures of 7113019, 7113020 via cif-deposit CGI script.	7113019.cif