Crystallography Open Database

Information card for entry 4111075

Preview

Coordinates	4111075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H7 Br N3 O5 Re
Calculated formula	C10 H7 Br N3 O5 Re
SMILES	[Re]12(OC(=O)C[NH]2Nc2[n]1cc(Br)cc2)(C#[O])(C#[O])C#[O]
Title of publication	Linkage Effects on Binding Affinity and Activation of GPR30 and Estrogen Receptors ERα/β with Tridentate Pyridin-2-yl Hydrazine Tricarbonyl-Re/99mTc(I) Chelates
Authors of publication	Chinnasamy Ramesh; Bj Bryant; Tapan Nayak; Chetana M. Revankar; Tamara Anderson; Kathryn E. Carlson; John A. Katzenellenbogen; Larry A. Sklar; Jeffrey P. Norenberg; Eric R. Prossnitz; Jeffrey B. Arterburn
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14476 - 14477
a	15.0389 ± 0.0006 Å
b	9.5664 ± 0.0004 Å
c	9.5827 ± 0.0004 Å
α	90°
β	104.815 ± 0.002°
γ	90°
Cell volume	1332.81 ± 0.1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0595
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
178881 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10.	4111075.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111075.cif
60599	2012-06-15	cif/ Adding structures of 4111075 via cif-deposit CGI script.	4111075.cif