Crystallography Open Database

Information card for entry 1542627

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Coordinates	1542627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 N2 O6 Re
Calculated formula	C23 H25 N2 O6 Re
SMILES	C(#[O])[Re]1234(C#[O])(C#[O])[cH]5[cH]1[cH]2[c]3([cH]45)C(=O)NCCCN1Cc2cc(c(cc2CC1)OC)OC
Title of publication	(99m)Tc-Cyclopentadienyl Tricarbonyl Chelate-Labeled Compounds as Selective Sigma-2 Receptor Ligands for Tumor Imaging.
Authors of publication	Li, Dan; Chen, Yuanyuan; Wang, Xia; Deuther-Conrad, Winnie; Chen, Xin; Jia, Bing; Dong, Chengyan; Steinbach, Jörg; Brust, Peter; Liu, Boli; Jia, Hongmei
Journal of publication	Journal of medicinal chemistry
Year of publication	2016
Journal volume	59
Journal issue	3
Pages of publication	934 - 946
a	9.569 ± 0.002 Å
b	9.937 ± 0.003 Å
c	12.748 ± 0.003 Å
α	89.068 ± 0.005°
β	68.454 ± 0.005°
γ	84.701 ± 0.005°
Cell volume	1122.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
177212 (current)	2016-03-04	cif/ Adding structures of 1542627 via cif-deposit CGI script.	1542627.cif