Crystallography Open Database

Information card for entry 7216776

Preview

Coordinates	7216776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H35 Cl3 N5 O5 S
Calculated formula	C41 H35 Cl3 N5 O5 S
SMILES	S1(=O)(=O)N=C([O-])c2c1cccc2.ClC(Cl)Cl.O=C(c1ccccc1c1ccc(Cn2c3cc(c4n(c5ccccc5[nH+]4)C)cc(c3nc2CCC)C)cc1)O
Title of publication	Cocrystals of telmisartan: characterization, structure elucidation, in vivo and toxicity studies
Authors of publication	Chadha, Renu; Bhandari, Swati; Haneef, Jamshed; Khullar, Sadhika; Mandal, Sanjay
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	36
Pages of publication	8375
a	37.8858 ± 0.0015 Å
b	13.3212 ± 0.0006 Å
c	15.7766 ± 0.0006 Å
α	90°
β	101.541 ± 0.002°
γ	90°
Cell volume	7801.2 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.178
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1738
Goodness-of-fit parameter for all reflections included in the refinement	0.846
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180498 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67.	7216776.cif
123401	2014-09-08	cif/ Updating files of 7216776 Original log message: Adding full bibliography for 7216776.cif.	7216776.cif
118161	2014-06-26	cif/ Adding structures of 7216776 via cif-deposit CGI script.	7216776.cif