Crystallography Open Database

Information card for entry 7116061

Preview

Coordinates	7116061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H60 B Cl N2 O2 P3 Re
Calculated formula	C55 H60 B Cl N2 O2 P3 Re
SMILES	[Re]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccc(C3=c4[n]([B](n5c3c(c(c5C)CC)C)(C)C)c(c(c4C)CC)C)cc1)CC[P]2(c1ccccc1)c1ccccc1)(C#[O])(C#[O])Cl
Title of publication	Re and ^99m^Tc complexes of BodP3 - multi-modality imaging probes
Authors of publication	Laura H. Davies; Benjamin B. Kasten; Paul D. Benny; Rory L. Arrowsmith; Haobo Ge'Sofia I. Pascu; Stan W. Botchway; William Clegg; Ross W. Harrington; Lee J. Higham
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15503
a	12.7603 ± 0.0004 Å
b	26.1035 ± 0.0008 Å
c	15.6208 ± 0.0004 Å
α	90°
β	106.521 ± 0.003°
γ	90°
Cell volume	4988.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0589
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180274 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116061.cif
128995	2014-12-22	cif/ Adding structures of 7116059, 7116060, 7116061, 7116062, 7116063 via cif-deposit CGI script.	7116061.cif