Crystallography Open Database

Information card for entry 4510217

Preview

Coordinates	4510217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H45 Br Cl6 N O8 P
Calculated formula	C38 H45 Br Cl6 N O8 P
Title of publication	Mito-DCA: A Mitochondria Targeted Molecular Scaffold for Efficacious Delivery of Metabolic Modulator Dichloroacetate.
Authors of publication	Pathak, Rakesh K.; Marrache, Sean; Harn, Donald A.; Dhar, Shanta
Journal of publication	ACS chemical biology
Year of publication	2014
Journal volume	9
Journal issue	5
Pages of publication	1178 - 1187
a	24.304 ± 0.003 Å
b	13.1642 ± 0.0019 Å
c	14.231 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4553.3 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1251
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
179649 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/02.	4510217.cif
115626	2014-06-05	cif/ Updating files of 4510217 Original log message: Adding full bibliography for 4510217.cif.	4510217.cif
108417	2014-04-02	cif/ Adding structures of 4510217 via cif-deposit CGI script.	4510217.cif