Crystallography Open Database

Information card for entry 1513100

Preview

Coordinates	1513100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H113 Cl2 N35 O43
Calculated formula	C54 H55 Cl2 N35 O39
SMILES	c1(c2ccccc2)c(N)nc2c(c([nH+]c([nH+]2)N)N)n1.O.O.O.O.C1(=O)N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN1C1C2N2C(=O)N1CN1C%14C%13N(C1=O)CN1C%12C%11N(C1=O)CN1C%10C9N(C1=O)CN1C8C7N(C1=O)CN1C6C5N(C1=O)CN1C4C3N(C1=O)C2.[Cl-].[Cl-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	The Delivery of Triamterene by Cucurbit[7]uril: Synthesis, Structures and Pharmacokinetics Study.
Authors of publication	Ma, Wen-Juan; Chen, Jia-Mei; Jiang, Long; Yao, Jia; Lu, Tong-Bu
Journal of publication	Molecular pharmaceutics
Year of publication	2013
Journal volume	10
Journal issue	12
Pages of publication	4698 - 4705
a	40.8323 ± 0.0004 Å
b	40.8323 ± 0.0004 Å
c	23.3137 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	38870.4 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1686
Residual factor for significantly intense reflections	0.1354
Weighted residual factors for significantly intense reflections	0.2449
Weighted residual factors for all reflections included in the refinement	0.2592
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513100.cif
91695	2013-12-13	cif/ Adding structures of 1513100 via cif-deposit CGI script.	1513100.cif