Crystallography Open Database

Information card for entry 7021570

Preview

Coordinates	7021570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Br Cl2 N4 O4 Re S
Calculated formula	C21 H20 Br Cl2 N4 O4 Re S
SMILES	[Re]1(Br)([n]2c3n(c(c2c2scc[n]12)CC(=O)N(CCC)CCC)cc(Cl)cc3Cl)(C#[O])(C#[O])C#[O]
Title of publication	A model radiopharmaceutical agent targeted to translocator protein 18 kDa (TSPO).
Authors of publication	Piccinonna, Sara; Margiotta, Nicola; Denora, Nunzio; Iacobazzi, Rosa Maria; Pacifico, Concetta; Trapani, Giuseppe; Natile, Giovanni
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	28
Pages of publication	10112 - 10115
a	7.5111 ± 0.0004 Å
b	27.2939 ± 0.0015 Å
c	12.9838 ± 0.0007 Å
α	90°
β	98.115 ± 0.001°
γ	90°
Cell volume	2635.1 ± 0.2 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	8
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	0.0492
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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
179920 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/15.	7021570.cif
86984	2013-07-12	cif/ Adding structures of 7021570 via cif-deposit CGI script.	7021570.cif