Crystallography Open Database

Information card for entry 1513097

Preview

Coordinates	1513097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H86 N28 O36
Calculated formula	C42 H42 N28 O14
SMILES	O=C1N2C3N4C(=O)N5CN6C(=O)N7C8N(C(=O)N(C68)CN1C35)CN1C(=O)N3C5N(C(=O)N(C7)C15)CN1C(=O)N5C6N(C(=O)N(C16)C3)CN1C(=O)N3C6N(C(=O)N(C16)C5)CN1C(=O)N5CN6C(=O)N(C4)C4N(C(=O)N(CN7C(=O)N(C3)C1C57)C64)C2
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	25.3872 ± 0.0006 Å
b	13.6881 ± 0.0003 Å
c	44.9208 ± 0.0012 Å
α	90°
β	103.268 ± 0.002°
γ	90°
Cell volume	15193.4 ± 0.6 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
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	0.0979
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1947
Weighted residual factors for all reflections included in the refinement	0.2091
Goodness-of-fit parameter for all reflections included in the refinement	1.183
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1513097.cif
91692	2013-12-13	cif/ Adding structures of 1513097 via cif-deposit CGI script.	1513097.cif